3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline

C16H24BrNO — CID 82868173

IUPAC3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCOc1cc(Br)cc(NC2CCC(C)(C)CC2C)c1
InChIInChI=1S/C16H24BrNO/c1-11-10-16(2,3)6-5-15(11)18-13-7-12(17)8-14(9-13)19-4/h7-9,11,15,18H,5-6,10H2,1-4H3
InChIKeyLDPRYOKBCYXAGO-UHFFFAOYSA-N
MW326.28 g/mol
LogP5.08
Rot. Bonds3

About 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline

3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 82868173) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID82868173
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCOc1cc(Br)cc(NC2CCC(C)(C)CC2C)c1
InChIInChI=1S/C16H24BrNO/c1-11-10-16(2,3)6-5-15(11)18-13-7-12(17)8-14(9-13)19-4/h7-9,11,15,18H,5-6,10H2,1-4H3
InChIKeyLDPRYOKBCYXAGO-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82857919
3-bromo-N-(3,4-dimethylcyclohexyl)-5-methoxyaniline
CID 82858459
3-bromo-N-(2-ethylcyclohexyl)-5-methoxyaniline
CID 82857766
3-bromo-N-cyclohexyl-5-methoxyaniline
CID 82857692
3-N-(3,3-dimethylcyclopentyl)-5-methoxybenzene-1,3-diamine
CID 114543322
4-ethyl-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321095
N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine
CID 82858168
N-(3-bromo-5-methoxyphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82858003
3-bromo-5-(trifluoromethyl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662577
2-[3-[(2,4,4-trimethylcyclohexyl)amino]phenoxy]acetamide
CID 81302858
(1R)-N-[(4-methoxythiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-amine
CID 144611671
2-N,2-N-dimethyl-5-N-(2,4,4-trimethylcyclohexyl)pyridine-2,5-diamine
CID 81320943

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline (CID 82868173) is 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline is COc1cc(Br)cc(NC2CCC(C)(C)CC2C)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is LDPRYOKBCYXAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-11-10-16(2,3)6-5-15(11)18-13-7-12(17)8-14(9-13)19-4/h7-9,11,15,18H,5-6,10H2,1-4H3.
What are the key properties of 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline?
3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline has a molecular weight of 326.28 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 82868173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).