(S)-1-Phenyl-3-propanolamine

C₉H₁₃NOCAS 82769-76-4151.21 g/mol

Open in Covalent MOL file

Alcohol Primary amine

Properties

Molecular formula: C₉H₁₃NO
Molar mass: 151.21 g/mol
Exact mass: 151.0997 Da
Melting point: 68–69 °C
Boiling point: 90–100 °C (at 0.13 Torr)
logP: 1.07Crippen estimate
Polar surface area: 46.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed92.9% of notifiers
H314 Causes severe skin burns and eye damage97.6% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

82769-76-4

SMILES

N[C@@H](CCO)c1ccccc1

InChIKey

SEQXIQNPMQTBGN-VIFPVBQESA-N

InChI

InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

(-)-3-Amino-3-phenylpropanol
Benzenepropanol, γ-amino-, (γS)-
Benzenepropanol, γ-amino-, (S)-
(γS)-γ-Aminobenzenepropanol
(S)-3-Amino-3-phenyl-1-propanol
(3S)-3-Amino-3-phenyl-1-propanol
(S)-3-Amino-3-phenylpropanol
(3S)-3-Amino-3-phenylpropan-1-ol

Work with (S)-1-Phenyl-3-propanolamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-3-Amino-3-phenylpropan-1-ol170564-98-4Enantiomer γ-Aminobenzenepropanol14593-04-5Stereo not defined

Similar compounds

(S)-3-(4-Chlorophenyl)-beta-alaninol886061-26-363 % similar 2-Amino-2-phenylethan-1-ol20989-17-763 % similar (R)-Beta-aminophenethyl alcohol56613-80-063 % similar Phenylglycinol7568-92-563 % similar γ-Phenylbenzenepropanol20017-67-859 % similar 1,2-Diphenylethylamine25611-78-352 % similar 1-Phenylpropan-1-amine2941-20-052 % similar (+)-1-Phenylpropylamine3082-64-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzylethanolamine104-63-2 3-Ethylamino-p-cresol120-37-6 3-Methoxy-N,N-dimethylbenzenamine15799-79-8 Phenylalaninol16088-07-6 4-(Dimethylamino)benzyl alcohol1703-46-4 3-Methoxyphenethylamine2039-67-0

Elsewhere

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