N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine

C16H17ClN2 — CID 54513041

IUPACN-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine
SMILESCC=CCN(Cc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C16H17ClN2/c1-2-3-11-19(16-5-4-10-18-12-16)13-14-6-8-15(17)9-7-14/h2-10,12H,11,13H2,1H3
InChIKeyYKMFRZQDBHQYCV-UHFFFAOYSA-N
MW272.78 g/mol
LogP4.32
Rot. Bonds5

About N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine

N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine (PubChem CID 54513041) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine.

Molecular Properties

Compound NameN-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine
PubChem CID54513041
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC NameN-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine
SMILESCC=CCN(Cc1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C16H17ClN2/c1-2-3-11-19(16-5-4-10-18-12-16)13-14-6-8-15(17)9-7-14/h2-10,12H,11,13H2,1H3
InChIKeyYKMFRZQDBHQYCV-UHFFFAOYSA-N
XLogP4.32
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.32
H-Bond Donors ≤ 50
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 N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine?
The IUPAC name of N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine (CID 54513041) is N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine.
What is the SMILES notation for N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine?
The canonical SMILES for N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine is CC=CCN(Cc1ccc(Cl)cc1)c1cccnc1.
What is the InChIKey of N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine?
The InChIKey is YKMFRZQDBHQYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c1-2-3-11-19(16-5-4-10-18-12-16)13-14-6-8-15(17)9-7-14/h2-10,12H,11,13H2,1H3.
What are the key properties of N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine?
N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine has a molecular weight of 272.78 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-enyl-N-[(4-chlorophenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 54513041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).