1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol

C17H25BrClNO — CID 82775704

IUPAC1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol
SMILESCC1(C)CCC(CN)(C(C)(O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClNO/c1-15(2)6-8-17(11-20,9-7-15)16(3,21)13-5-4-12(18)10-14(13)19/h4-5,10,21H,6-9,11,20H2,1-3H3
InChIKeyMZQJUCUMXUSRBL-UHFFFAOYSA-N
MW374.75 g/mol
LogP4.86
Rot. Bonds3

About 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol

1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol (PubChem CID 82775704) has the molecular formula C17H25BrClNO and a molecular weight of 374.75 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol
PubChem CID82775704
Molecular FormulaC17H25BrClNO
Molecular Weight374.75 g/mol
Exact Mass373.08
IUPAC Name1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol
SMILESCC1(C)CCC(CN)(C(C)(O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClNO/c1-15(2)6-8-17(11-20,9-7-15)16(3,21)13-5-4-12(18)10-14(13)19/h4-5,10,21H,6-9,11,20H2,1-3H3
InChIKeyMZQJUCUMXUSRBL-UHFFFAOYSA-N
XLogP4.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(aminomethyl)cyclooctyl]-1-(4-bromo-2-chlorophenyl)ethanol
CID 82775957
2-(4-bromo-2-chlorophenyl)propan-2-ol
CID 58764285
1-(4-bromo-2-chlorophenyl)-1-cyclopropylethanol
CID 82779522
1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol
CID 79125167
1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
CID 79125689
1-(4-bromo-2-chlorophenyl)-1-cyclopentylethanol
CID 82778951
1-[(4-bromo-2-chlorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 113471149
2-(4-bromo-2-chlorophenyl)-4-cyclopentylbutan-2-ol
CID 114191784
2-(4-bromo-2-chlorophenyl)-3-methylpentan-2-ol
CID 82779190
2-(4-bromo-2-chlorophenyl)-1-methoxypropan-2-ol
CID 82779920
3-(aminomethyl)-2-(4-bromo-2-chlorophenyl)hexan-2-ol
CID 82781129
2-(4-bromo-2-chlorophenyl)-1-(tert-butylamino)propan-2-ol
CID 82780730

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol (CID 82775704) is 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol is CC1(C)CCC(CN)(C(C)(O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol?
The InChIKey is MZQJUCUMXUSRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClNO/c1-15(2)6-8-17(11-20,9-7-15)16(3,21)13-5-4-12(18)10-14(13)19/h4-5,10,21H,6-9,11,20H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol?
1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol has a molecular weight of 374.75 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol is sourced from PubChem (CID 82775704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).