1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol

C16H24BrNO2 — CID 63932489

IUPAC1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
SMILESCOc1ccc(CNCC2(O)CCCC(C)C2)cc1Br
InChIInChI=1S/C16H24BrNO2/c1-12-4-3-7-16(19,9-12)11-18-10-13-5-6-15(20-2)14(17)8-13/h5-6,8,12,18-19H,3-4,7,9-11H2,1-2H3
InChIKeyJEXHVVAWNPRKHP-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.49
Rot. Bonds5

About 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol

1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol (PubChem CID 63932489) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
PubChem CID63932489
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
SMILESCOc1ccc(CNCC2(O)CCCC(C)C2)cc1Br
InChIInChI=1S/C16H24BrNO2/c1-12-4-3-7-16(19,9-12)11-18-10-13-5-6-15(20-2)14(17)8-13/h5-6,8,12,18-19H,3-4,7,9-11H2,1-2H3
InChIKeyJEXHVVAWNPRKHP-UHFFFAOYSA-N
XLogP3.49
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932273
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
1-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-3-methylcyclohexan-1-ol
CID 65121119
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 106816884
1-[(1H-indol-6-ylmethylamino)methyl]-3-methylcyclohexan-1-ol
CID 102911193
3-methyl-1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 63933300
1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63934545
1-[[(3-bromo-5-fluorophenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 79709978
1-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63934756
1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455659
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 64735356
2-bromo-4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]phenol
CID 65117949

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol (CID 63932489) is 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol is COc1ccc(CNCC2(O)CCCC(C)C2)cc1Br.
What is the InChIKey of 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol?
The InChIKey is JEXHVVAWNPRKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-12-4-3-7-16(19,9-12)11-18-10-13-5-6-15(20-2)14(17)8-13/h5-6,8,12,18-19H,3-4,7,9-11H2,1-2H3.
What are the key properties of 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol?
1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol has a molecular weight of 342.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 63932489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).