2-[(1,1-Dimethylethyl)(Phenylmethyl)Amino]-1-[4-Hydroxy-3-(Hydroxymethyl)Phenyl]Ethanone

CAS: 64092-10-0 | C20H25NO3

Loading 3D structure...

CAS Registry Number: 64092-10-0

Molecular Formula: C20H25NO3

Molecular Mass: 327.42 g/mol

2-[(1,1-Dimethylethyl)(Phenylmethyl)Amino]-1-[4-Hydroxy-3-(Hydroxymethyl)Phenyl]Ethanone

Ethanone, 2-[(1,1-dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-

2-[(1,1-Dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone

Benzylsalbutamon

CC(C)(C)N(CC(=O)c1ccc(O)c(CO)c1)Cc1ccccc1

InChI=1S/C20H25NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,22-23H,12-14H2,1-3H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	327.42 g/mol	CAS Common Chemistry
	327.42400000000004 g/mol	RDKit
	327.18344366 g/mol	RDKit
Canonical SMILES	O=C(C1=CC=C(O)C(=C1)CO)CN(CC=2C=CC=CC2)C(C)(C)C	CAS Common Chemistry
InChI	InChI=1S/C20H25NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,22-23H,12-14H2,1-3H3	CAS Common Chemistry
InChI Key	InChIKey=OCLIQASIQHOWRE-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-[(1,1-Dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone	CAS Common Chemistry
Heavy Atom Count	24	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	60.77000000000001 Å²	RDKit
LogP	3.3679000000000023	RDKit
Molar Refractivity	94.96510000000004	RDKit