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

C16H15BrN2O — CID 107625190

IUPAC(E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide
SMILESCc1c(Br)cccc1NC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C16H15BrN2O/c1-11-14(17)6-3-7-15(11)19-16(20)9-8-12-4-2-5-13(18)10-12/h2-10H,18H2,1H3,(H,19,20)/b9-8+
InChIKeyQNQBBCAIZVGSOA-CMDGGOBGSA-N
MW331.21 g/mol
LogP3.99
Rot. Bonds3

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

(E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide (PubChem CID 107625190) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide
PubChem CID107625190
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide
SMILESCc1c(Br)cccc1NC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C16H15BrN2O/c1-11-14(17)6-3-7-15(11)19-16(20)9-8-12-4-2-5-13(18)10-12/h2-10H,18H2,1H3,(H,19,20)/b9-8+
InChIKeyQNQBBCAIZVGSOA-CMDGGOBGSA-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)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide
CID 115342735
(E)-3-(3-aminophenyl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 39403849
(E)-3-(3-aminophenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 39371944
(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide
CID 115344427
(E)-3-(3-aminophenyl)-N-(4-hydroxy-2,5-dimethylphenyl)prop-2-enamide
CID 106954289
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 2671445
(E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide
CID 107620216
(E)-3-(3-aminophenyl)-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 115342702
(E)-N-(3-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9414069
(E)-3-(3-aminophenyl)-N-(4-hydroxy-3-methylphenyl)prop-2-enamide
CID 115344816
(E)-3-(3-aminophenyl)-N-(4-fluoro-2-iodophenyl)prop-2-enamide
CID 115344597
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide (CID 107625190) is (E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide is Cc1c(Br)cccc1NC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide?
The InChIKey is QNQBBCAIZVGSOA-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-14(17)6-3-7-15(11)19-16(20)9-8-12-4-2-5-13(18)10-12/h2-10H,18H2,1H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(3-bromo-2-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-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 107625190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).