3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline

C14H21N — CID 125449769

IUPAC3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline
SMILESCc1cc(N)cc([C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C14H21N/c1-10-7-12(9-13(15)8-10)14-6-4-3-5-11(14)2/h7-9,11,14H,3-6,15H2,1-2H3/t11-,14+/m1/s1
InChIKeyMLXDJGUJVNJHSE-RISCZKNCSA-N
MW203.33 g/mol
LogP3.87
Rot. Bonds1

About 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline

3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline (PubChem CID 125449769) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline.

Molecular Properties

Compound Name3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline
PubChem CID125449769
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline
SMILESCc1cc(N)cc([C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C14H21N/c1-10-7-12(9-13(15)8-10)14-6-4-3-5-11(14)2/h7-9,11,14H,3-6,15H2,1-2H3/t11-,14+/m1/s1
InChIKeyMLXDJGUJVNJHSE-RISCZKNCSA-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

3-(2-methylcyclopentyl)aniline
CID 165463165
5-[(1R,2R)-2-methylcyclohexyl]benzene-1,3-diol
CID 124645673
1-methyl-3-[(1S,2R)-2-methylcyclopentyl]benzene
CID 58641993
2-(3,5-dimethylphenyl)cyclopentan-1-ol
CID 2758611
1,3-dimethoxy-5-[(1R,2R)-2-methylcyclohexyl]benzene
CID 124645669
4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline
CID 125449652
5-methyl-2-[(1S,2R)-2-methylcyclohexyl]aniline
CID 125449672
5-methyl-3-N-[(2-methylcyclohexyl)methyl]benzene-1,3-diamine
CID 112647560
methylcyclopentane;1,3,5-trimethylbenzene
CID 159091428
3,5-dimethylaniline;hydrofluoride
CID 158073989
3-(cyclohexylmethoxy)-5-methylaniline
CID 112648470
3-N-cyclooctyl-5-methylbenzene-1,3-diamine
CID 112646949

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline?
The IUPAC name of 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline (CID 125449769) is 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline.
What is the SMILES notation for 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline?
The canonical SMILES for 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline is Cc1cc(N)cc([C@H]2CCCC[C@H]2C)c1.
What is the InChIKey of 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline?
The InChIKey is MLXDJGUJVNJHSE-RISCZKNCSA-N. The full InChI is InChI=1S/C14H21N/c1-10-7-12(9-13(15)8-10)14-6-4-3-5-11(14)2/h7-9,11,14H,3-6,15H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of 3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline?
3-methyl-5-[(1S,2R)-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-5-[(1S,2R)-2-methylcyclohexyl]aniline is sourced from PubChem (CID 125449769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).