(1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine

C9H14ClN3 — CID 171218298

IUPAC(1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine
SMILESNCCC[C@H](N)c1ccc(Cl)nc1
InChIInChI=1S/C9H14ClN3/c10-9-4-3-7(6-13-9)8(12)2-1-5-11/h3-4,6,8H,1-2,5,11-12H2/t8-/m0/s1
InChIKeyBEEDZMCOPHKEAI-QMMMGPOBSA-N
MW199.69 g/mol
LogP1.47
Rot. Bonds4

About (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine

(1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine (PubChem CID 171218298) has the molecular formula C9H14ClN3 and a molecular weight of 199.69 g/mol. Its IUPAC name is (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine
PubChem CID171218298
Molecular FormulaC9H14ClN3
Molecular Weight199.69 g/mol
Exact Mass199.09
IUPAC Name(1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine
SMILESNCCC[C@H](N)c1ccc(Cl)nc1
InChIInChI=1S/C9H14ClN3/c10-9-4-3-7(6-13-9)8(12)2-1-5-11/h3-4,6,8H,1-2,5,11-12H2/t8-/m0/s1
InChIKeyBEEDZMCOPHKEAI-QMMMGPOBSA-N
XLogP1.47
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.69
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(6-chloro-3-pyridinyl)butan-1-amine
CID 131097718
(1R)-1-(6-chloro-3-pyridinyl)-2-fluoroethanamine
CID 130606280
(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171198796
(1R)-1-(6-methoxy-3-pyridinyl)butane-1,4-diamine;hydrochloride
CID 171203596
(1R)-1-(6-chloro-3-pyridinyl)propan-1-amine
CID 55278839
(1R)-1-(6-chloro-3-pyridinyl)-2-fluoroethanamine;hydrochloride
CID 171218295
1-(6-chloro-3-pyridinyl)-2-methoxyethanamine
CID 55272792
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171198788
4-amino-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171880722
(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 131057518
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine (CID 171218298) is (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine is NCCC[C@H](N)c1ccc(Cl)nc1.
What is the InChIKey of (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine?
The InChIKey is BEEDZMCOPHKEAI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14ClN3/c10-9-4-3-7(6-13-9)8(12)2-1-5-11/h3-4,6,8H,1-2,5,11-12H2/t8-/m0/s1.
What are the key properties of (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine?
(1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine has a molecular weight of 199.69 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-chloro-3-pyridinyl)butane-1,4-diamine is sourced from PubChem (CID 171218298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).