(E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride

C15H17ClN2 — CID 17292720

IUPAC(E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESC(=C/c1ccccc1)\CNCc1ccncc1.Cl
InChIInChI=1S/C15H16N2.ClH/c1-2-5-14(6-3-1)7-4-10-17-13-15-8-11-16-12-9-15;/h1-9,11-12,17H,10,13H2;1H/b7-4+;
InChIKeyILORGWLAWYQAKG-KQGICBIGSA-N
MW260.77 g/mol
LogP3.31
Rot. Bonds5

About (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride

(E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride (PubChem CID 17292720) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride
PubChem CID17292720
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name(E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESC(=C/c1ccccc1)\CNCc1ccncc1.Cl
InChIInChI=1S/C15H16N2.ClH/c1-2-5-14(6-3-1)7-4-10-17-13-15-8-11-16-12-9-15;/h1-9,11-12,17H,10,13H2;1H/b7-4+;
InChIKeyILORGWLAWYQAKG-KQGICBIGSA-N
XLogP3.31
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride (CID 17292720) is (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride is C(=C/c1ccccc1)\CNCc1ccncc1.Cl.
What is the InChIKey of (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is ILORGWLAWYQAKG-KQGICBIGSA-N. The full InChI is InChI=1S/C15H16N2.ClH/c1-2-5-14(6-3-1)7-4-10-17-13-15-8-11-16-12-9-15;/h1-9,11-12,17H,10,13H2;1H/b7-4+;.
What are the key properties of (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride?
(E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 260.77 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-(pyridin-4-ylmethyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17292720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).