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

C12H18N2 — CID 131176039

IUPAC3-[(1S,2S)-2-aminocyclohexyl]aniline
SMILESNc1cccc([C@@H]2CCCC[C@@H]2N)c1
InChIInChI=1S/C12H18N2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h3-5,8,11-12H,1-2,6-7,13-14H2/t11-,12-/m0/s1
InChIKeyYTQPZUNNAFFBOF-RYUDHWBXSA-N
MW190.29 g/mol
LogP2.25
Rot. Bonds1

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

3-[(1S,2S)-2-aminocyclohexyl]aniline (PubChem CID 131176039) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-[(1S,2S)-2-aminocyclohexyl]aniline.

Molecular Properties

Compound Name3-[(1S,2S)-2-aminocyclohexyl]aniline
PubChem CID131176039
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3-[(1S,2S)-2-aminocyclohexyl]aniline
SMILESNc1cccc([C@@H]2CCCC[C@@H]2N)c1
InChIInChI=1S/C12H18N2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h3-5,8,11-12H,1-2,6-7,13-14H2/t11-,12-/m0/s1
InChIKeyYTQPZUNNAFFBOF-RYUDHWBXSA-N
XLogP2.25
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,2S)-2-aminocyclohexyl]aniline
CID 130754424
3-(2-methylcyclopentyl)aniline
CID 165463165
trans-(1S,2R)-2-phenylcyclohexan-1-amine;hydrochloride
CID 21128019
3-cycloheptylaniline
CID 22019641
2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62605139
3-[(1R,2R)-2-aminocyclopentyl]benzonitrile
CID 130943914
cis-(1S,2S)-2-phenylcyclohexan-1-amine;trans-(1R,2S)-2-phenylcyclohexan-1-ol
CID 158450943
cis-(1R,2R)-2-[3-[difluoro(methoxy)methoxy]phenyl]cyclohexan-1-amine
CID 69296364
3-[(3S)-pyrrolidin-3-yl]aniline
CID 86324837
2-(3-fluorophenyl)cyclobutan-1-amine
CID 81014796
3-(thian-2-yl)aniline
CID 105447669
2-(3,5-difluorophenyl)cyclohexan-1-amine
CID 62801272

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-aminocyclohexyl]aniline?
The IUPAC name of 3-[(1S,2S)-2-aminocyclohexyl]aniline (CID 131176039) is 3-[(1S,2S)-2-aminocyclohexyl]aniline.
What is the SMILES notation for 3-[(1S,2S)-2-aminocyclohexyl]aniline?
The canonical SMILES for 3-[(1S,2S)-2-aminocyclohexyl]aniline is Nc1cccc([C@@H]2CCCC[C@@H]2N)c1.
What is the InChIKey of 3-[(1S,2S)-2-aminocyclohexyl]aniline?
The InChIKey is YTQPZUNNAFFBOF-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18N2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h3-5,8,11-12H,1-2,6-7,13-14H2/t11-,12-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-aminocyclohexyl]aniline?
3-[(1S,2S)-2-aminocyclohexyl]aniline has a molecular weight of 190.29 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-aminocyclohexyl]aniline is sourced from PubChem (CID 131176039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).