3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline

C15H22BrNO — CID 82858459

IUPAC3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC2CCC(C)C(C)C2)c1
InChIInChI=1S/C15H22BrNO/c1-10-4-5-13(6-11(10)2)17-14-7-12(16)8-15(9-14)18-3/h7-11,13,17H,4-6H2,1-3H3
InChIKeySTSJVHYMCVFJJQ-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.69
Rot. Bonds3

About 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline

3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline (PubChem CID 82858459) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline
PubChem CID82858459
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC2CCC(C)C(C)C2)c1
InChIInChI=1S/C15H22BrNO/c1-10-4-5-13(6-11(10)2)17-14-7-12(16)8-15(9-14)18-3/h7-11,13,17H,4-6H2,1-3H3
InChIKeySTSJVHYMCVFJJQ-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine
CID 82858168
3-bromo-N-cyclohexyl-5-methoxyaniline
CID 82857692
1-N-(3-bromo-5-methoxyphenyl)cyclohexane-1,3-diamine
CID 82858096
N-(3,4-dimethylcyclohexyl)-4-methoxyaniline
CID 64731604
N-(3,4-dimethylcyclohexyl)-3,5-dimethylaniline
CID 64731599
4-bromo-N-(3,4-dimethylcyclohexyl)-3,5-dimethylaniline
CID 107571712
N-(3-bromo-5-methoxyphenyl)-4-ethylcycloheptan-1-amine
CID 82857383
N-(3-bromo-5-methoxyphenyl)oxan-3-amine
CID 82857777
3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline
CID 82868173
5-bromo-N-(3,4-dimethylcyclohexyl)-2-methoxyaniline
CID 64744839
4-(3-bromo-5-methoxyanilino)piperidine-1-carboxamide
CID 82858235
N-(3-bromo-5-methoxyphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936643

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline?
The IUPAC name of 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline (CID 82858459) is 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline is COc1cc(Br)cc(NC2CCC(C)C(C)C2)c1.
What is the InChIKey of 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline?
The InChIKey is STSJVHYMCVFJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-10-4-5-13(6-11(10)2)17-14-7-12(16)8-15(9-14)18-3/h7-11,13,17H,4-6H2,1-3H3.
What are the key properties of 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline?
3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline has a molecular weight of 312.25 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline is sourced from PubChem (CID 82858459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).