N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine

C18H23ClN2 — CID 143040835

IUPACN-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine
SMILESC/C=C(C)/C=C/N(Cc1cccc(Cl)c1)C1=CCNCC1
InChIInChI=1S/C18H23ClN2/c1-3-15(2)9-12-21(18-7-10-20-11-8-18)14-16-5-4-6-17(19)13-16/h3-7,9,12-13,20H,8,10-11,14H2,1-2H3/b12-9+,15-3+
InChIKeyQXCQEJXXSCIXNQ-TUZBKRLTSA-N
MW302.85 g/mol
LogP4.50
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine

N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine (PubChem CID 143040835) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine
PubChem CID143040835
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine
SMILESC/C=C(C)/C=C/N(Cc1cccc(Cl)c1)C1=CCNCC1
InChIInChI=1S/C18H23ClN2/c1-3-15(2)9-12-21(18-7-10-20-11-8-18)14-16-5-4-6-17(19)13-16/h3-7,9,12-13,20H,8,10-11,14H2,1-2H3/b12-9+,15-3+
InChIKeyQXCQEJXXSCIXNQ-TUZBKRLTSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine (CID 143040835) is N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine is C/C=C(C)/C=C/N(Cc1cccc(Cl)c1)C1=CCNCC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine?
The InChIKey is QXCQEJXXSCIXNQ-TUZBKRLTSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-3-15(2)9-12-21(18-7-10-20-11-8-18)14-16-5-4-6-17(19)13-16/h3-7,9,12-13,20H,8,10-11,14H2,1-2H3/b12-9+,15-3+.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine?
N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine has a molecular weight of 302.85 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,2,3,6-tetrahydropyridin-4-amine is sourced from PubChem (CID 143040835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).