(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide

C16H15BrN2O — CID 115342686

IUPAC(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2O/c17-14-7-4-13(5-8-14)11-19-16(20)9-6-12-2-1-3-15(18)10-12/h1-10H,11,18H2,(H,19,20)/b9-6+
InChIKeyAPNHXPNKDPXSJQ-RMKNXTFCSA-N
MW331.21 g/mol
LogP3.36
Rot. Bonds4

About (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide

(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide (PubChem CID 115342686) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
PubChem CID115342686
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2O/c17-14-7-4-13(5-8-14)11-19-16(20)9-6-12-2-1-3-15(18)10-12/h1-10H,11,18H2,(H,19,20)/b9-6+
InChIKeyAPNHXPNKDPXSJQ-RMKNXTFCSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.36
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-[(4-hydroxyphenyl)methyl]prop-2-enamide
CID 114332120
(E)-3-(3-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344051
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]prop-2-enamide
CID 115343636
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 3477779
(E)-3-(3-aminophenyl)-N-[(1-methylpyrrol-2-yl)methyl]prop-2-enamide
CID 106416857

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide (CID 115342686) is (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide is Nc1cccc(/C=C/C(=O)NCc2ccc(Br)cc2)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide?
The InChIKey is APNHXPNKDPXSJQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-14-7-4-13(5-8-14)11-19-16(20)9-6-12-2-1-3-15(18)10-12/h1-10H,11,18H2,(H,19,20)/b9-6+.
What are the key properties of (E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide?
(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide has a molecular weight of 331.21 g/mol, XLogP of 3.36, 4 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-bromophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 115342686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).