(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile

C17H15ClN2 — CID 132557430

IUPAC(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)CNCc1ccccc1
InChIInChI=1S/C17H15ClN2/c18-17-8-6-14(7-9-17)10-16(11-19)13-20-12-15-4-2-1-3-5-15/h1-10,20H,12-13H2/b16-10+
InChIKeySWLLEWAEWDTDTI-MHWRWJLKSA-N
MW282.77 g/mol
LogP4.04
Rot. Bonds5

About (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile

(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 132557430) has the molecular formula C17H15ClN2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID132557430
Molecular FormulaC17H15ClN2
Molecular Weight282.77 g/mol
Exact Mass282.09
IUPAC Name(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)CNCc1ccccc1
InChIInChI=1S/C17H15ClN2/c18-17-8-6-14(7-9-17)10-16(11-19)13-20-12-15-4-2-1-3-5-15/h1-10,20H,12-13H2/b16-10+
InChIKeySWLLEWAEWDTDTI-MHWRWJLKSA-N
XLogP4.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile
CID 101450239
(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile
CID 22068484
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile
CID 101412335
2-benzyl-3-(4-chlorophenyl)prop-2-enal
CID 134235556
1-[2,2-bis(benzylsulfanyl)ethenyl]-4-chlorobenzene
CID 135021916
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
N-[(E)-(4-chlorophenyl)methylideneamino]-1-phenylmethanamine
CID 134092995
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1190806

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile (CID 132557430) is (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1)CNCc1ccccc1.
What is the InChIKey of (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is SWLLEWAEWDTDTI-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H15ClN2/c18-17-8-6-14(7-9-17)10-16(11-19)13-20-12-15-4-2-1-3-5-15/h1-10,20H,12-13H2/b16-10+.
What are the key properties of (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile?
(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 282.77 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 132557430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).