(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine

C10H13ClN2 — CID 131057518

IUPAC(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(Cl)nc1
InChIInChI=1S/C10H13ClN2/c1-7(2)5-9(12)8-3-4-10(11)13-6-8/h3-4,6,9H,1,5,12H2,2H3/t9-/m0/s1
InChIKeyAYNXKDNARYFPLY-VIFPVBQESA-N
MW196.68 g/mol
LogP2.70
Rot. Bonds3

About (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine

(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine (PubChem CID 131057518) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine
PubChem CID131057518
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(Cl)nc1
InChIInChI=1S/C10H13ClN2/c1-7(2)5-9(12)8-3-4-10(11)13-6-8/h3-4,6,9H,1,5,12H2,2H3/t9-/m0/s1
InChIKeyAYNXKDNARYFPLY-VIFPVBQESA-N
XLogP2.70
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(6-chloro-3-pyridinyl)propan-1-amine
CID 55278839
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
CID 171218331
(1R)-1-(6-chloro-3-pyridinyl)-2-fluoroethanamine
CID 130606280
(1S)-1-(6-chloro-3-pyridinyl)butan-1-amine
CID 131097718
(1S)-3-methyl-1-pyridin-3-ylbut-3-en-1-amine
CID 130868428
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
(1R)-1-(6-chloro-3-pyridinyl)-2-fluoroethanamine;hydrochloride
CID 171218295
1-(6-chloro-3-pyridinyl)-2-methoxyethanamine
CID 55272792
(1R)-3-methyl-1-pyridin-3-ylbut-3-en-1-amine;hydrochloride
CID 171201516
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
(1R)-1-(4-iodophenyl)-3-methylbut-3-en-1-amine
CID 130815078

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine (CID 131057518) is (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1ccc(Cl)nc1.
What is the InChIKey of (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine?
The InChIKey is AYNXKDNARYFPLY-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13ClN2/c1-7(2)5-9(12)8-3-4-10(11)13-6-8/h3-4,6,9H,1,5,12H2,2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine?
(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine has a molecular weight of 196.68 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 131057518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).