1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine

C12H16Cl2N2 — CID 114475430

IUPAC1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine
SMILESC=C(C)CCC(NC)c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2/c1-8(2)4-5-11(15-3)12-10(14)6-9(13)7-16-12/h6-7,11,15H,1,4-5H2,2-3H3
InChIKeyXCRUGVAVEJDPMS-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.01
Rot. Bonds5

About 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine

1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine (PubChem CID 114475430) has the molecular formula C12H16Cl2N2 and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine
PubChem CID114475430
Molecular FormulaC12H16Cl2N2
Molecular Weight259.18 g/mol
Exact Mass258.07
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine
SMILESC=C(C)CCC(NC)c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2/c1-8(2)4-5-11(15-3)12-10(14)6-9(13)7-16-12/h6-7,11,15H,1,4-5H2,2-3H3
InChIKeyXCRUGVAVEJDPMS-UHFFFAOYSA-N
XLogP4.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine (CID 114475430) is 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine is C=C(C)CCC(NC)c1ncc(Cl)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine?
The InChIKey is XCRUGVAVEJDPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2/c1-8(2)4-5-11(15-3)12-10(14)6-9(13)7-16-12/h6-7,11,15H,1,4-5H2,2-3H3.
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine?
1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine has a molecular weight of 259.18 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)-N,4-dimethylpent-4-en-1-amine is sourced from PubChem (CID 114475430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).