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

C14H21N — CID 125450180

IUPAC3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline
SMILESCc1cccc(N)c1[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C14H21N/c1-10-6-3-4-8-12(10)14-11(2)7-5-9-13(14)15/h5,7,9-10,12H,3-4,6,8,15H2,1-2H3/t10-,12-/m0/s1
InChIKeyVIUGHPXNEUIZTH-JQWIXIFHSA-N
MW203.33 g/mol
LogP3.87
Rot. Bonds1

About 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline

3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline (PubChem CID 125450180) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline.

Molecular Properties

Compound Name3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline
PubChem CID125450180
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline
SMILESCc1cccc(N)c1[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C14H21N/c1-10-6-3-4-8-12(10)14-11(2)7-5-9-13(14)15/h5,7,9-10,12H,3-4,6,8,15H2,1-2H3/t10-,12-/m0/s1
InChIKeyVIUGHPXNEUIZTH-JQWIXIFHSA-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

2-[(1S,2S)-2-methylcyclohexyl]aniline
CID 124577862
3-methyl-2-(4-methylcyclohexyl)aniline
CID 125449490
5-methyl-2-[(1S,2R)-2-methylcyclohexyl]aniline
CID 125449672
3-methyl-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 115550519
4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline
CID 125449652
N-ethyl-2-methylcyclohexan-1-amine;2-methylaniline
CID 174940718
1,3-dimethoxy-2-(2-methylcyclopentyl)benzene
CID 118593665
3-(2-methylcyclopentyl)aniline
CID 165463165
2-N-cyclooctyl-3-methylbenzene-1,2-diamine
CID 115549944
(2-methylcyclohexyl) 3-amino-2-hydroxybenzoate
CID 113386632
1-methyl-3-[(1S,2R)-2-methylcyclopentyl]benzene
CID 58641993
(3-amino-2-cyclopentylphenyl)boronic acid
CID 68783806

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline?
The IUPAC name of 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline (CID 125450180) is 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline.
What is the SMILES notation for 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline?
The canonical SMILES for 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline is Cc1cccc(N)c1[C@H]1CCCC[C@@H]1C.
What is the InChIKey of 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline?
The InChIKey is VIUGHPXNEUIZTH-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H21N/c1-10-6-3-4-8-12(10)14-11(2)7-5-9-13(14)15/h5,7,9-10,12H,3-4,6,8,15H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline?
3-methyl-2-[(1S,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 3-methyl-2-[(1S,2S)-2-methylcyclohexyl]aniline is sourced from PubChem (CID 125450180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).