(1S)-1-(2-chloroquinolin-3-yl)butan-1-amine

C13H15ClN2 — CID 131617747

IUPAC(1S)-1-(2-chloroquinolin-3-yl)butan-1-amine
SMILESCCC[C@H](N)c1cc2ccccc2nc1Cl
InChIInChI=1S/C13H15ClN2/c1-2-5-11(15)10-8-9-6-3-4-7-12(9)16-13(10)14/h3-4,6-8,11H,2,5,15H2,1H3/t11-/m0/s1
InChIKeySAOGHOBQYPVSLG-NSHDSACASA-N
MW234.73 g/mol
LogP3.69
Rot. Bonds3

About (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine

(1S)-1-(2-chloroquinolin-3-yl)butan-1-amine (PubChem CID 131617747) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloroquinolin-3-yl)butan-1-amine
PubChem CID131617747
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name(1S)-1-(2-chloroquinolin-3-yl)butan-1-amine
SMILESCCC[C@H](N)c1cc2ccccc2nc1Cl
InChIInChI=1S/C13H15ClN2/c1-2-5-11(15)10-8-9-6-3-4-7-12(9)16-13(10)14/h3-4,6-8,11H,2,5,15H2,1H3/t11-/m0/s1
InChIKeySAOGHOBQYPVSLG-NSHDSACASA-N
XLogP3.69
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine?
The IUPAC name of (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine (CID 131617747) is (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine?
The canonical SMILES for (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine is CCC[C@H](N)c1cc2ccccc2nc1Cl.
What is the InChIKey of (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine?
The InChIKey is SAOGHOBQYPVSLG-NSHDSACASA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-5-11(15)10-8-9-6-3-4-7-12(9)16-13(10)14/h3-4,6-8,11H,2,5,15H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine?
(1S)-1-(2-chloroquinolin-3-yl)butan-1-amine has a molecular weight of 234.73 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloroquinolin-3-yl)butan-1-amine is sourced from PubChem (CID 131617747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).