(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide

C16H15BrN2O — CID 84553975

IUPAC(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(N)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-11-2-8-14(10-15(11)17)19-16(20)9-5-12-3-6-13(18)7-4-12/h2-10H,18H2,1H3,(H,19,20)/b9-5+
InChIKeyXBKYABVEDPRHGJ-WEVVVXLNSA-N
MW331.21 g/mol
LogP3.99
Rot. Bonds3

About (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide (PubChem CID 84553975) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
PubChem CID84553975
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(N)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-11-2-8-14(10-15(11)17)19-16(20)9-5-12-3-6-13(18)7-4-12/h2-10H,18H2,1H3,(H,19,20)/b9-5+
InChIKeyXBKYABVEDPRHGJ-WEVVVXLNSA-N
XLogP3.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-bromo-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84552549
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
4-[(E)-3-(3-bromo-4-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300748
(E)-3-(4-aminophenyl)-N-(2,6-dibromo-4-methylphenyl)prop-2-enamide
CID 115342754
(E)-3-(4-aminophenyl)-N-(2-bromo-5-methylphenyl)prop-2-enamide
CID 82757480
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
(2E,4E)-N-(3-bromo-4-methylphenyl)hexa-2,4-dienamide
CID 55027801
(E)-3-(4-aminophenyl)-N-(4-chloro-3-methoxyphenyl)prop-2-enamide
CID 107621799
(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55510786
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 54777118
(E)-3-(4-chlorophenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 7925553
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide (CID 84553975) is (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2ccc(N)cc2)cc1Br.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide?
The InChIKey is XBKYABVEDPRHGJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-2-8-14(10-15(11)17)19-16(20)9-5-12-3-6-13(18)7-4-12/h2-10H,18H2,1H3,(H,19,20)/b9-5+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide has a molecular weight of 331.21 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 84553975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).