N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine

C16H23Br2NO — CID 63464064

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
SMILESCOc1c(Br)cc(CNCC2CCC(C)CC2)cc1Br
InChIInChI=1S/C16H23Br2NO/c1-11-3-5-12(6-4-11)9-19-10-13-7-14(17)16(20-2)15(18)8-13/h7-8,11-12,19H,3-6,9-10H2,1-2H3
InChIKeyJNHKTOHCQZNVCJ-UHFFFAOYSA-N
MW405.17 g/mol
LogP5.14
Rot. Bonds5

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine (PubChem CID 63464064) has the molecular formula C16H23Br2NO and a molecular weight of 405.17 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
PubChem CID63464064
Molecular FormulaC16H23Br2NO
Molecular Weight405.17 g/mol
Exact Mass403.01
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
SMILESCOc1c(Br)cc(CNCC2CCC(C)CC2)cc1Br
InChIInChI=1S/C16H23Br2NO/c1-11-3-5-12(6-4-11)9-19-10-13-7-14(17)16(20-2)15(18)8-13/h7-8,11-12,19H,3-6,9-10H2,1-2H3
InChIKeyJNHKTOHCQZNVCJ-UHFFFAOYSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.17
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411813
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63463735
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60855920
3-[[(3-bromo-4,5-dimethoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270665
N-[(4-bromo-3-chlorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 114076532
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207553
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352809
1-cyclopropyl-N-[(4-methoxy-3,5-dimethylphenyl)methyl]methanamine;hydrochloride
CID 115592095
N-[(4-bromo-3-fluorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 81436280
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-cyclopentylmethanamine
CID 43431113

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine (CID 63464064) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine is COc1c(Br)cc(CNCC2CCC(C)CC2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine?
The InChIKey is JNHKTOHCQZNVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO/c1-11-3-5-12(6-4-11)9-19-10-13-7-14(17)16(20-2)15(18)8-13/h7-8,11-12,19H,3-6,9-10H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine has a molecular weight of 405.17 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine is sourced from PubChem (CID 63464064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).