4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline

C15H22BrNO — CID 82858064

IUPAC4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline
SMILESCOc1cc(NC2CCCCC2(C)C)ccc1Br
InChIInChI=1S/C15H22BrNO/c1-15(2)9-5-4-6-14(15)17-11-7-8-12(16)13(10-11)18-3/h7-8,10,14,17H,4-6,9H2,1-3H3
InChIKeyCAWNKWJGOVDGSW-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.84
Rot. Bonds3

About 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline

4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline (PubChem CID 82858064) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline
PubChem CID82858064
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline
SMILESCOc1cc(NC2CCCCC2(C)C)ccc1Br
InChIInChI=1S/C15H22BrNO/c1-15(2)9-5-4-6-14(15)17-11-7-8-12(16)13(10-11)18-3/h7-8,10,14,17H,4-6,9H2,1-3H3
InChIKeyCAWNKWJGOVDGSW-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2-dimethylcyclohexyl)-4-methoxy-3-methylaniline
CID 79834976
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82857334
2-(4-bromo-3-methoxyanilino)cyclohexan-1-ol
CID 82868019
3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline
CID 107335998
4-N-(2,2-dimethylcyclopentyl)-2-methylbenzene-1,4-diamine
CID 79862138
N-(2,2-dimethylcyclopentyl)-3-methoxyaniline
CID 79864652
N-(2,2-dimethylcyclohexyl)-4-fluoroaniline
CID 79828345
4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 82857596
4-bromo-3-methoxy-N-(4-methoxycyclohexyl)aniline
CID 113414428
N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 82857353
N-(4-bromo-3-methoxyphenyl)thian-4-amine
CID 79479282

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline?
The IUPAC name of 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline (CID 82858064) is 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline is COc1cc(NC2CCCCC2(C)C)ccc1Br.
What is the InChIKey of 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline?
The InChIKey is CAWNKWJGOVDGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-15(2)9-5-4-6-14(15)17-11-7-8-12(16)13(10-11)18-3/h7-8,10,14,17H,4-6,9H2,1-3H3.
What are the key properties of 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline?
4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline has a molecular weight of 312.25 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline is sourced from PubChem (CID 82858064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).