6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine

C18H19ClN2O — CID 170414988

IUPAC6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine
SMILESCC(C)=C/C=C\c1nc(Cl)cc(OCc2ccccc2)c1N
InChIInChI=1S/C18H19ClN2O/c1-13(2)7-6-10-15-18(20)16(11-17(19)21-15)22-12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3/b10-6-
InChIKeyLILHXIABRHOFRA-POHAHGRESA-N
MW314.82 g/mol
LogP4.88
Rot. Bonds5

About 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine

6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine (PubChem CID 170414988) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine.

Molecular Properties

Compound Name6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine
PubChem CID170414988
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine
SMILESCC(C)=C/C=C\c1nc(Cl)cc(OCc2ccccc2)c1N
InChIInChI=1S/C18H19ClN2O/c1-13(2)7-6-10-15-18(20)16(11-17(19)21-15)22-12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3/b10-6-
InChIKeyLILHXIABRHOFRA-POHAHGRESA-N
XLogP4.88
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine?
The IUPAC name of 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine (CID 170414988) is 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine.
What is the SMILES notation for 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine?
The canonical SMILES for 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine is CC(C)=C/C=C\c1nc(Cl)cc(OCc2ccccc2)c1N.
What is the InChIKey of 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine?
The InChIKey is LILHXIABRHOFRA-POHAHGRESA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-13(2)7-6-10-15-18(20)16(11-17(19)21-15)22-12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3/b10-6-.
What are the key properties of 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine?
6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine has a molecular weight of 314.82 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]-4-phenylmethoxypyridin-3-amine is sourced from PubChem (CID 170414988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).