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

C15H12BrClN2O — CID 107620216

IUPAC(E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)Nc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C15H12BrClN2O/c16-13-6-5-12(9-14(13)17)19-15(20)7-4-10-2-1-3-11(18)8-10/h1-9H,18H2,(H,19,20)/b7-4+
InChIKeyDURVKRLFUKKJLJ-QPJJXVBHSA-N
MW351.63 g/mol
LogP4.34
Rot. Bonds3

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

(E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide (PubChem CID 107620216) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide
PubChem CID107620216
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name(E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)Nc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C15H12BrClN2O/c16-13-6-5-12(9-14(13)17)19-15(20)7-4-10-2-1-3-11(18)8-10/h1-9H,18H2,(H,19,20)/b7-4+
InChIKeyDURVKRLFUKKJLJ-QPJJXVBHSA-N
XLogP4.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.34
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-chlorophenyl)prop-2-enamide
CID 39371944
(E)-3-(3-aminophenyl)-N-(4-hydroxy-3-methylphenyl)prop-2-enamide
CID 115344816
3-(3-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 3527229
(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide
CID 115344427
(E)-3-(3-aminophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 115342730
(E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide
CID 107625190
(E)-N-(4-bromo-3-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 21371931
(E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide
CID 115342735
(E)-3-(3-aminophenyl)-N-(4-fluoro-3-methoxyphenyl)prop-2-enamide
CID 114839695
(E)-3-(3-amino-4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 39387862
(E)-3-(3-aminophenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 39406540
(E)-3-(3-aminophenyl)-N-(1H-indazol-6-yl)prop-2-enamide
CID 115343106

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide (CID 107620216) is (E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide is Nc1cccc(/C=C/C(=O)Nc2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide?
The InChIKey is DURVKRLFUKKJLJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c16-13-6-5-12(9-14(13)17)19-15(20)7-4-10-2-1-3-11(18)8-10/h1-9H,18H2,(H,19,20)/b7-4+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide has a molecular weight of 351.63 g/mol, XLogP of 4.34, 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-(4-bromo-3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 107620216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).