4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline

C11H16N2 — CID 130706409

IUPAC4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline
SMILESCc1ccc(N)c([C@@H]2CCNC2)c1
InChIInChI=1S/C11H16N2/c1-8-2-3-11(12)10(6-8)9-4-5-13-7-9/h2-3,6,9,13H,4-5,7,12H2,1H3/t9-/m1/s1
InChIKeyBUHUCFHYWLQXGH-SECBINFHSA-N
MW176.26 g/mol
LogP1.65
Rot. Bonds1

About 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline

4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline (PubChem CID 130706409) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline
PubChem CID130706409
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline
SMILESCc1ccc(N)c([C@@H]2CCNC2)c1
InChIInChI=1S/C11H16N2/c1-8-2-3-11(12)10(6-8)9-4-5-13-7-9/h2-3,6,9,13H,4-5,7,12H2,1H3/t9-/m1/s1
InChIKeyBUHUCFHYWLQXGH-SECBINFHSA-N
XLogP1.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.65
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

(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine
CID 130664930
2-pyrrolidin-3-ylaniline;dihydrochloride
CID 139593328
(3S)-3-(2,5-dimethylphenyl)piperidine
CID 92981749
5-methyl-2-pyrrolidin-3-ylbenzonitrile
CID 130002472
6-methyl-3-pyrrolidin-3-yl-1H-indole
CID 54857127
3-(3-fluoro-2,5-dimethylphenyl)pyrrolidine
CID 84772855
3-(2,4-dimethylphenyl)piperidine
CID 10535662
4,5-dimethyl-2-piperidin-3-ylaniline
CID 166143865
5-bromo-2-pyrrolidin-3-ylaniline
CID 117103702
4-methyl-2-[(1S,3R)-3-methylcyclohexyl]aniline
CID 125449977
3-(3-chloro-2-fluoro-5-methylphenyl)pyrrolidine
CID 84680018
2-pyrrolidin-3-yl-5-(trifluoromethyl)aniline
CID 117103696

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline?
The IUPAC name of 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline (CID 130706409) is 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline.
What is the SMILES notation for 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline?
The canonical SMILES for 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline is Cc1ccc(N)c([C@@H]2CCNC2)c1.
What is the InChIKey of 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline?
The InChIKey is BUHUCFHYWLQXGH-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2/c1-8-2-3-11(12)10(6-8)9-4-5-13-7-9/h2-3,6,9,13H,4-5,7,12H2,1H3/t9-/m1/s1.
What are the key properties of 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline?
4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline has a molecular weight of 176.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline is sourced from PubChem (CID 130706409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).