4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline

C14H21N — CID 125449652

IUPAC4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline
SMILESCc1ccc(N)c([C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C14H21N/c1-10-7-8-14(15)13(9-10)12-6-4-3-5-11(12)2/h7-9,11-12H,3-6,15H2,1-2H3/t11-,12+/m0/s1
InChIKeyIRFLYMZHCMUSQK-NWDGAFQWSA-N
MW203.33 g/mol
LogP3.87
Rot. Bonds1

About 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline

4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline (PubChem CID 125449652) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline
PubChem CID125449652
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline
SMILESCc1ccc(N)c([C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C14H21N/c1-10-7-8-14(15)13(9-10)12-6-4-3-5-11(12)2/h7-9,11-12H,3-6,15H2,1-2H3/t11-,12+/m0/s1
InChIKeyIRFLYMZHCMUSQK-NWDGAFQWSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[(1S,2R)-2-methylcyclohexyl]aniline
CID 125449672
2-[(1S,2S)-2-methylcyclohexyl]aniline
CID 124577862
4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline
CID 125449977
2,5-dimethyl-3-[(2R)-2-methylcyclohexyl]pyridine
CID 58667168
2-(2-chlorocyclohexyl)-1,4-dimethylbenzene
CID 63512125
3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline
CID 125449769
2-(2,5-dimethylphenyl)cyclopentan-1-amine
CID 62605663
3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline
CID 125450180
4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline
CID 130706409
1-methyl-3-[(1S,2R)-2-methylcyclopentyl]benzene
CID 58641993
(4aR,9aR)-6-methyl-2,3,4,4a,9,9a-hexahydro-1H-carbazole
CID 7007370
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylaniline
CID 115558866

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline?
The IUPAC name of 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline (CID 125449652) is 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline.
What is the SMILES notation for 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline?
The canonical SMILES for 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline is Cc1ccc(N)c([C@@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline?
The InChIKey is IRFLYMZHCMUSQK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N/c1-10-7-8-14(15)13(9-10)12-6-4-3-5-11(12)2/h7-9,11-12H,3-6,15H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline?
4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline has a molecular weight of 203.33 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline is sourced from PubChem (CID 125449652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).