1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine

C10H13ClN2 — CID 105163006

IUPAC1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccncc1Cl
InChIInChI=1S/C10H13ClN2/c1-7(2)5-10(12)8-3-4-13-6-9(8)11/h3-4,6,10H,1,5,12H2,2H3
InChIKeyGUJXFIYWNBXSDM-UHFFFAOYSA-N
MW196.68 g/mol
LogP2.70
Rot. Bonds3

About 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine

1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine (PubChem CID 105163006) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine
PubChem CID105163006
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccncc1Cl
InChIInChI=1S/C10H13ClN2/c1-7(2)5-10(12)8-3-4-13-6-9(8)11/h3-4,6,10H,1,5,12H2,2H3
InChIKeyGUJXFIYWNBXSDM-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-3-(3-chloro-4-pyridinyl)propanoate
CID 165494271
(1R)-1-(3-chloro-4-pyridinyl)-2-fluoroethanamine;hydrochloride
CID 171218336
1-(3-chloro-4-pyridinyl)-2-methylprop-2-en-1-ol
CID 105110481
1-(3-chloro-4-pyridinyl)pentan-1-amine
CID 55270416
(1S)-1-(3-chloro-4-pyridinyl)-3-fluoropropan-1-amine
CID 171218356
(1S)-1-(3-chloro-4-pyridinyl)hexan-1-amine
CID 171218349
(1R)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131299254
(1S)-3-methyl-1-pyridin-3-ylbut-3-en-1-amine
CID 130868428
(1R)-1-(3-chloro-4-pyridinyl)-3-fluoropropan-1-amine;hydrochloride
CID 171198839
1-(3-chloro-4-pyridinyl)undecan-1-amine
CID 105138168
1-(3-chloro-4-pyridinyl)-2-(3,4-dimethylphenyl)ethanamine
CID 105109629
1-(3-chloro-4-pyridinyl)-N,2-dimethylprop-2-en-1-amine
CID 105163768

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine (CID 105163006) is 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine is C=C(C)CC(N)c1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine?
The InChIKey is GUJXFIYWNBXSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2/c1-7(2)5-10(12)8-3-4-13-6-9(8)11/h3-4,6,10H,1,5,12H2,2H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine?
1-(3-chloro-4-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 1-(3-chloro-4-pyridinyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 105163006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).