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

C14H21N — CID 125449977

IUPAC4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline
SMILESCc1ccc(N)c([C@H]2CCC[C@@H](C)C2)c1
InChIInChI=1S/C14H21N/c1-10-4-3-5-12(8-10)13-9-11(2)6-7-14(13)15/h6-7,9-10,12H,3-5,8,15H2,1-2H3/t10-,12+/m1/s1
InChIKeyOLTDUCWKXVLCSF-PWSUYJOCSA-N
MW203.33 g/mol
LogP3.87
Rot. Bonds1

About 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline

4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline (PubChem CID 125449977) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline
PubChem CID125449977
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline
SMILESCc1ccc(N)c([C@H]2CCC[C@@H](C)C2)c1
InChIInChI=1S/C14H21N/c1-10-4-3-5-12(8-10)13-9-11(2)6-7-14(13)15/h6-7,9-10,12H,3-5,8,15H2,1-2H3/t10-,12+/m1/s1
InChIKeyOLTDUCWKXVLCSF-PWSUYJOCSA-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-(3-methylcyclohexyl)aniline
CID 15340119
2-methyl-5-[(1R,3S)-3-methylcyclohexyl]aniline
CID 125449693
4-methyl-2-[(1R,2S)-2-methylcyclohexyl]aniline
CID 125449652
4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline
CID 130706409
2-cyclobutylbenzene-1,4-diamine
CID 57027381
2-fluoro-6-[(1S,3S)-3-methylcyclohexyl]aniline
CID 125449309
cis-(1S,3R)-1,3-dimethylcyclohexane;ethane;1,3-xylene
CID 157490962
2-(2-amino-5-methylphenyl)-N-[(1R,3R)-3-methylcyclohexyl]acetamide
CID 99991856
6-methyl-2-(3-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709586
[(1S,3R)-3-methylcyclohexyl]benzene
CID 134965435
1-(3-bromocyclohexyl)-2,4-dimethylbenzene
CID 64509176
4-methyl-2-(4-methylcyclohexyl)oxyaniline
CID 64748056

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline?
The IUPAC name of 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline (CID 125449977) is 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline.
What is the SMILES notation for 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline?
The canonical SMILES for 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline is Cc1ccc(N)c([C@H]2CCC[C@@H](C)C2)c1.
What is the InChIKey of 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline?
The InChIKey is OLTDUCWKXVLCSF-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H21N/c1-10-4-3-5-12(8-10)13-9-11(2)6-7-14(13)15/h6-7,9-10,12H,3-5,8,15H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of 4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline?
4-methyl-2-[(1S,3R)-3-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-[(1S,3R)-3-methylcyclohexyl]aniline is sourced from PubChem (CID 125449977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).