[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol

C16H23Br2NO2 — CID 62552336

IUPAC[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
SMILESCOc1c(Br)cc(CNC2(CO)CCCC(C)C2)cc1Br
InChIInChI=1S/C16H23Br2NO2/c1-11-4-3-5-16(8-11,10-20)19-9-12-6-13(17)15(21-2)14(18)7-12/h6-7,11,19-20H,3-5,8-10H2,1-2H3
InChIKeyFWDUEPJWCAMIJC-UHFFFAOYSA-N
MW421.17 g/mol
LogP4.25
Rot. Bonds5

About [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol

[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol (PubChem CID 62552336) has the molecular formula C16H23Br2NO2 and a molecular weight of 421.17 g/mol. Its IUPAC name is [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
PubChem CID62552336
Molecular FormulaC16H23Br2NO2
Molecular Weight421.17 g/mol
Exact Mass419.01
IUPAC Name[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
SMILESCOc1c(Br)cc(CNC2(CO)CCCC(C)C2)cc1Br
InChIInChI=1S/C16H23Br2NO2/c1-11-4-3-5-16(8-11,10-20)19-9-12-6-13(17)15(21-2)14(18)7-12/h6-7,11,19-20H,3-5,8-10H2,1-2H3
InChIKeyFWDUEPJWCAMIJC-UHFFFAOYSA-N
XLogP4.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(5-bromo-2-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62551822
[3-methyl-1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]methanol
CID 63051065
2,6-dibromo-4-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]phenol
CID 107740759
[1-[(2-bromo-4-fluorophenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62553023
[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-methylcyclohexyl]methanol
CID 62551679
[1-[2-(4-bromophenoxy)ethylamino]-3-methylcyclohexyl]methanol
CID 62552357
[1-[(4-tert-butylphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 63476984
[3-methyl-1-(1H-pyrrol-3-ylmethylamino)cyclohexyl]methanol
CID 66410290
N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
CID 65030016
[3-methyl-1-(pyrimidin-2-ylmethylamino)cyclohexyl]methanol
CID 62699549
[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62553332
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464064

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol?
The IUPAC name of [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol (CID 62552336) is [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol.
What is the SMILES notation for [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol?
The canonical SMILES for [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol is COc1c(Br)cc(CNC2(CO)CCCC(C)C2)cc1Br.
What is the InChIKey of [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol?
The InChIKey is FWDUEPJWCAMIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO2/c1-11-4-3-5-16(8-11,10-20)19-9-12-6-13(17)15(21-2)14(18)7-12/h6-7,11,19-20H,3-5,8-10H2,1-2H3.
What are the key properties of [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol?
[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol has a molecular weight of 421.17 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol is sourced from PubChem (CID 62552336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).