(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide

C15H18BrN3O — CID 108833847

IUPAC(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-3-4-7-18-15(20)12(9-17)10-19-14-6-5-11(2)8-13(14)16/h5-6,8,10,19H,3-4,7H2,1-2H3,(H,18,20)/b12-10-
InChIKeyIMRYNUDZLWFCIG-BENRWUELSA-N
MW336.23 g/mol
LogP3.49
Rot. Bonds6

About (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide

(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide (PubChem CID 108833847) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
PubChem CID108833847
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-3-4-7-18-15(20)12(9-17)10-19-14-6-5-11(2)8-13(14)16/h5-6,8,10,19H,3-4,7H2,1-2H3,(H,18,20)/b12-10-
InChIKeyIMRYNUDZLWFCIG-BENRWUELSA-N
XLogP3.49
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834219
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171
(Z)-3-(2-bromo-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839801
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850936
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855775
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834231
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide (CID 108833847) is (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide is CCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br.
What is the InChIKey of (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide?
The InChIKey is IMRYNUDZLWFCIG-BENRWUELSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-4-7-18-15(20)12(9-17)10-19-14-6-5-11(2)8-13(14)16/h5-6,8,10,19H,3-4,7H2,1-2H3,(H,18,20)/b12-10-.
What are the key properties of (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide?
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide has a molecular weight of 336.23 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 108833847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).