3-[(3S)-pyrrolidin-3-yl]aniline

C10H14N2 — CID 86324837

IUPAC3-[(3S)-pyrrolidin-3-yl]aniline
SMILESNc1cccc([C@@H]2CCNC2)c1
InChIInChI=1S/C10H14N2/c11-10-3-1-2-8(6-10)9-4-5-12-7-9/h1-3,6,9,12H,4-5,7,11H2/t9-/m1/s1
InChIKeyNCCAHXJXZSQBBE-SECBINFHSA-N
MW162.24 g/mol
LogP1.35
Rot. Bonds1

About 3-[(3S)-pyrrolidin-3-yl]aniline

3-[(3S)-pyrrolidin-3-yl]aniline (PubChem CID 86324837) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3-[(3S)-pyrrolidin-3-yl]aniline.

Molecular Properties

Compound Name3-[(3S)-pyrrolidin-3-yl]aniline
PubChem CID86324837
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3-[(3S)-pyrrolidin-3-yl]aniline
SMILESNc1cccc([C@@H]2CCNC2)c1
InChIInChI=1S/C10H14N2/c11-10-3-1-2-8(6-10)9-4-5-12-7-9/h1-3,6,9,12H,4-5,7,11H2/t9-/m1/s1
InChIKeyNCCAHXJXZSQBBE-SECBINFHSA-N
XLogP1.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-pyrrolidin-3-yl]aniline?
The IUPAC name of 3-[(3S)-pyrrolidin-3-yl]aniline (CID 86324837) is 3-[(3S)-pyrrolidin-3-yl]aniline.
What is the SMILES notation for 3-[(3S)-pyrrolidin-3-yl]aniline?
The canonical SMILES for 3-[(3S)-pyrrolidin-3-yl]aniline is Nc1cccc([C@@H]2CCNC2)c1.
What is the InChIKey of 3-[(3S)-pyrrolidin-3-yl]aniline?
The InChIKey is NCCAHXJXZSQBBE-SECBINFHSA-N. The full InChI is InChI=1S/C10H14N2/c11-10-3-1-2-8(6-10)9-4-5-12-7-9/h1-3,6,9,12H,4-5,7,11H2/t9-/m1/s1.
What are the key properties of 3-[(3S)-pyrrolidin-3-yl]aniline?
3-[(3S)-pyrrolidin-3-yl]aniline has a molecular weight of 162.24 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-pyrrolidin-3-yl]aniline is sourced from PubChem (CID 86324837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).