(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide

C13H13BrClN3O — CID 108854690

IUPAC(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Br)cc1)C(=O)NCCCl
InChIInChI=1S/C13H13BrClN3O/c14-12-3-1-10(2-4-12)8-17-9-11(7-16)13(19)18-6-5-15/h1-4,9,17H,5-6,8H2,(H,18,19)/b11-9-
InChIKeyKBPNRYBAGBKHJO-LUAWRHEFSA-N
MW342.62 g/mol
LogP2.30
Rot. Bonds6

About (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide

(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide (PubChem CID 108854690) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
PubChem CID108854690
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Br)cc1)C(=O)NCCCl
InChIInChI=1S/C13H13BrClN3O/c14-12-3-1-10(2-4-12)8-17-9-11(7-16)13(19)18-6-5-15/h1-4,9,17H,5-6,8H2,(H,18,19)/b11-9-
InChIKeyKBPNRYBAGBKHJO-LUAWRHEFSA-N
XLogP2.30
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846121
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854700
(Z)-N-(3-chloropropyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108854127
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854631
(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840581
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833526
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-2-cyano-N-(2-methoxyethyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108833308
(Z)-2-cyano-N-propyl-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108820282
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844629
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836864
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848732

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide (CID 108854690) is (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide is N#C/C(=C/NCc1ccc(Br)cc1)C(=O)NCCCl.
What is the InChIKey of (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The InChIKey is KBPNRYBAGBKHJO-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c14-12-3-1-10(2-4-12)8-17-9-11(7-16)13(19)18-6-5-15/h1-4,9,17H,5-6,8H2,(H,18,19)/b11-9-.
What are the key properties of (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide has a molecular weight of 342.62 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).