Trans-4-(4-Bromophenyl)-4-(Dimethylamino)-1-(2-Phenylethyl)Cyclohexanol

CAS: 77239-98-6 | C22H28BrNO

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CAS Registry Number: 77239-98-6

Molecular Formula: C22H28BrNO

Molecular Mass: 402.38 g/mol

Trans-4-(4-Bromophenyl)-4-(Dimethylamino)-1-(2-Phenylethyl)Cyclohexanol

Cyclohexanol, 4-(4-bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)-, trans-

trans-4-(4-Bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexanol

BDPC

Bromadol

CN(C)[C@]1(c2ccc(Br)cc2)CC[C@](O)(CCc2ccccc2)CC1

InChI=1/C22H28BrNO/c1-24(2)22(19-8-10-20(23)11-9-19)16-14-21(25,15-17-22)13-12-18-6-4-3-5-7-18/h3-11,25H,12-17H2,1-2H3/t21-,22-

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	402.38 g/mol	CAS Common Chemistry
	402.37600000000015 g/mol	RDKit
	401.135426616 g/mol	RDKit
Canonical SMILES	BrC1=CC=C(C=C1)C2(N(C)C)CCC(O)(CCC=3C=CC=CC3)CC2	CAS Common Chemistry
InChI	InChI=1/C22H28BrNO/c1-24(2)22(19-8-10-20(23)11-9-19)16-14-21(25,15-17-22)13-12-18-6-4-3-5-7-18/h3-11,25H,12-17H2,1-2H3/t21-,22-	CAS Common Chemistry
InChI Key	InChIKey=PRSUTWWKYIVBEU-HZCBDIJENA-N	CAS Common Chemistry
Name	trans-4-(4-Bromophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexanol	CAS Common Chemistry
Heavy Atom Count	25	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	23.47 Å²	RDKit
LogP	5.143900000000005	RDKit
Molar Refractivity	107.68780000000005	RDKit