3-[(2S)-azetidin-2-yl]benzene-1,2-diamine

C9H13N3 — CID 130891811

IUPAC3-[(2S)-azetidin-2-yl]benzene-1,2-diamine
SMILESNc1cccc([C@@H]2CCN2)c1N
InChIInChI=1S/C9H13N3/c10-7-3-1-2-6(9(7)11)8-4-5-12-8/h1-3,8,12H,4-5,10-11H2/t8-/m0/s1
InChIKeyJDKWAKSJKHPGCJ-QMMMGPOBSA-N
MW163.22 g/mol
LogP0.89
Rot. Bonds1

About 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine

3-[(2S)-azetidin-2-yl]benzene-1,2-diamine (PubChem CID 130891811) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[(2S)-azetidin-2-yl]benzene-1,2-diamine
PubChem CID130891811
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-[(2S)-azetidin-2-yl]benzene-1,2-diamine
SMILESNc1cccc([C@@H]2CCN2)c1N
InChIInChI=1S/C9H13N3/c10-7-3-1-2-6(9(7)11)8-4-5-12-8/h1-3,8,12H,4-5,10-11H2/t8-/m0/s1
InChIKeyJDKWAKSJKHPGCJ-QMMMGPOBSA-N
XLogP0.89
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2S)-azetidin-2-yl]benzene-1,2-diamine?
The IUPAC name of 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine (CID 130891811) is 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine?
The canonical SMILES for 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine is Nc1cccc([C@@H]2CCN2)c1N.
What is the InChIKey of 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine?
The InChIKey is JDKWAKSJKHPGCJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3/c10-7-3-1-2-6(9(7)11)8-4-5-12-8/h1-3,8,12H,4-5,10-11H2/t8-/m0/s1.
What are the key properties of 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine?
3-[(2S)-azetidin-2-yl]benzene-1,2-diamine has a molecular weight of 163.22 g/mol, XLogP of 0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-azetidin-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 130891811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).