2-[(1S)-3,3-dimethylcyclohexyl]aniline

C14H21N — CID 125450095

IUPAC2-[(1S)-3,3-dimethylcyclohexyl]aniline
SMILESCC1(C)CCC[C@H](c2ccccc2N)C1
InChIInChI=1S/C14H21N/c1-14(2)9-5-6-11(10-14)12-7-3-4-8-13(12)15/h3-4,7-8,11H,5-6,9-10,15H2,1-2H3/t11-/m0/s1
InChIKeySSWOMAKWIMHOHK-NSHDSACASA-N
MW203.33 g/mol
LogP3.95
Rot. Bonds1

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

2-[(1S)-3,3-dimethylcyclohexyl]aniline (PubChem CID 125450095) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-[(1S)-3,3-dimethylcyclohexyl]aniline.

Molecular Properties

Compound Name2-[(1S)-3,3-dimethylcyclohexyl]aniline
PubChem CID125450095
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name2-[(1S)-3,3-dimethylcyclohexyl]aniline
SMILESCC1(C)CCC[C@H](c2ccccc2N)C1
InChIInChI=1S/C14H21N/c1-14(2)9-5-6-11(10-14)12-7-3-4-8-13(12)15/h3-4,7-8,11H,5-6,9-10,15H2,1-2H3/t11-/m0/s1
InChIKeySSWOMAKWIMHOHK-NSHDSACASA-N
XLogP3.95
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 ≤ 53.95
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-(3,3-dimethylcyclohexyl)phenyl]piperidine
CID 117431737
2-(3,3,4,4-tetramethylcyclopentyl)aniline
CID 23142752
3-[2-(3,3-dimethylcyclohexyl)phenyl]-1-methylpyrazol-5-amine
CID 117455824
2-[2-(3,3-dimethylcyclohexyl)phenyl]propan-1-ol
CID 117368880
2-[(1S)-2,2-dimethylcyclohexyl]aniline
CID 125449178
2-[(1R)-2,2-dimethylcyclohexyl]aniline
CID 125449181
2-(3-methylcyclohexyl)aniline
CID 15340119
2-(2-cyclopropyl-2-methylcyclopropyl)aniline
CID 172722587
[1-[3-(3,3-dimethylcyclohexyl)phenyl]cyclopropyl]methanamine
CID 117397255
1-[[4-(3,3-dimethylcyclohexyl)phenyl]methyl]cyclopropan-1-amine
CID 117397294
7,7-dimethyl-5,5a,6,8,9,10,10a,11-octahydrocyclohepta[b]naphthalene
CID 144542700
1-[3-(3,3-dimethylcyclohexyl)phenyl]cyclopropan-1-ol
CID 117363257

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,3-dimethylcyclohexyl]aniline?
The IUPAC name of 2-[(1S)-3,3-dimethylcyclohexyl]aniline (CID 125450095) is 2-[(1S)-3,3-dimethylcyclohexyl]aniline.
What is the SMILES notation for 2-[(1S)-3,3-dimethylcyclohexyl]aniline?
The canonical SMILES for 2-[(1S)-3,3-dimethylcyclohexyl]aniline is CC1(C)CCC[C@H](c2ccccc2N)C1.
What is the InChIKey of 2-[(1S)-3,3-dimethylcyclohexyl]aniline?
The InChIKey is SSWOMAKWIMHOHK-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N/c1-14(2)9-5-6-11(10-14)12-7-3-4-8-13(12)15/h3-4,7-8,11H,5-6,9-10,15H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-3,3-dimethylcyclohexyl]aniline?
2-[(1S)-3,3-dimethylcyclohexyl]aniline has a molecular weight of 203.33 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,3-dimethylcyclohexyl]aniline is sourced from PubChem (CID 125450095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).