[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol

C17H25BrClNO — CID 83233725

IUPAC[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol
SMILESCC(C)C1CCC(CN)(C(O)c2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C17H25BrClNO/c1-11(2)12-5-7-17(10-20,8-6-12)16(21)13-3-4-15(19)14(18)9-13/h3-4,9,11-12,16,21H,5-8,10,20H2,1-2H3
InChIKeyVFELUHPPVOLFPS-UHFFFAOYSA-N
MW374.75 g/mol
LogP4.93
Rot. Bonds4

About [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol

[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol (PubChem CID 83233725) has the molecular formula C17H25BrClNO and a molecular weight of 374.75 g/mol. Its IUPAC name is [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol
PubChem CID83233725
Molecular FormulaC17H25BrClNO
Molecular Weight374.75 g/mol
Exact Mass373.08
IUPAC Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol
SMILESCC(C)C1CCC(CN)(C(O)c2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C17H25BrClNO/c1-11(2)12-5-7-17(10-20,8-6-12)16(21)13-3-4-15(19)14(18)9-13/h3-4,9,11-12,16,21H,5-8,10,20H2,1-2H3
InChIKeyVFELUHPPVOLFPS-UHFFFAOYSA-N
XLogP4.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-methylphenyl)methanol
CID 105404014
[1-(aminomethyl)cyclobutyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241184
[1-(aminomethyl)-3-ethylcyclopentyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241847
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-chlorophenyl)methanol
CID 79138512
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-fluorophenyl)methanol
CID 79137949
[3-(aminomethyl)oxan-3-yl]-(3-bromo-4-chlorophenyl)methanol
CID 114113377
[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol
CID 79126161
[1-(aminomethyl)-4-ethylcyclohexyl]-(4-propan-2-ylphenyl)methanol
CID 79123405
[1-(aminomethyl)-3-ethylcyclopentyl]-(4-chloro-3-fluorophenyl)methanol
CID 79137517
[1-(aminomethyl)-3-ethylcyclopentyl]-(3-chloro-4-fluorophenyl)methanol
CID 81157099
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-bromo-3-fluorophenyl)methanol
CID 81440704
[1-(aminomethyl)-4-methylcyclohexyl]-(3-bromophenyl)methanol
CID 79136010

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol?
The IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol (CID 83233725) is [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol is CC(C)C1CCC(CN)(C(O)c2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol?
The InChIKey is VFELUHPPVOLFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClNO/c1-11(2)12-5-7-17(10-20,8-6-12)16(21)13-3-4-15(19)14(18)9-13/h3-4,9,11-12,16,21H,5-8,10,20H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol?
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol has a molecular weight of 374.75 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol is sourced from PubChem (CID 83233725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).