3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline

C18H28ClN — CID 63418757

IUPAC3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
SMILESCCC(C)(C)C1CCC(Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C18H28ClN/c1-5-18(3,4)14-7-10-15(11-8-14)20-16-9-6-13(2)17(19)12-16/h6,9,12,14-15,20H,5,7-8,10-11H2,1-4H3
InChIKeyNBWUABRFFQKTRY-UHFFFAOYSA-N
MW293.88 g/mol
LogP6.06
Rot. Bonds4

About 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline

3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline (PubChem CID 63418757) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
PubChem CID63418757
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC Name3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
SMILESCCC(C)(C)C1CCC(Nc2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C18H28ClN/c1-5-18(3,4)14-7-10-15(11-8-14)20-16-9-6-13(2)17(19)12-16/h6,9,12,14-15,20H,5,7-8,10-11H2,1-4H3
InChIKeyNBWUABRFFQKTRY-UHFFFAOYSA-N
XLogP6.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63422035
4-chloro-3-methoxy-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 107621247
N-(3-chloro-4-methylphenyl)cyclododecanamine
CID 63418759
3-chloro-N-(3-ethylcyclopentyl)-4-methylaniline
CID 64502448
N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-propan-2-ylaniline
CID 63421494
2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
CID 63476589
4-bromo-2-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63423181
2,5-difluoro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 103584995
3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63422219
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline
CID 80692538
3-chloro-N-(2-ethylcyclohexyl)-4-methylaniline
CID 63862474

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline (CID 63418757) is 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline is CCC(C)(C)C1CCC(Nc2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
The InChIKey is NBWUABRFFQKTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN/c1-5-18(3,4)14-7-10-15(11-8-14)20-16-9-6-13(2)17(19)12-16/h6,9,12,14-15,20H,5,7-8,10-11H2,1-4H3.
What are the key properties of 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline?
3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline has a molecular weight of 293.88 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline is sourced from PubChem (CID 63418757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).