methyl 2-(4-bromoanilino)-3-phenylpropanoate

C16H16BrNO2 — CID 60993694

IUPACmethyl 2-(4-bromoanilino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-20-16(19)15(11-12-5-3-2-4-6-12)18-14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3
InChIKeyAJKRQABZUWGRHY-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.65
Rot. Bonds5

About methyl 2-(4-bromoanilino)-3-phenylpropanoate

methyl 2-(4-bromoanilino)-3-phenylpropanoate (PubChem CID 60993694) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is methyl 2-(4-bromoanilino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromoanilino)-3-phenylpropanoate
PubChem CID60993694
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Namemethyl 2-(4-bromoanilino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-20-16(19)15(11-12-5-3-2-4-6-12)18-14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3
InChIKeyAJKRQABZUWGRHY-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2769706
3-(4-{[(3-Bromophenyl)methyl]amino}phenyl)propanoic acid
CID 24825492
Diethyl 2-[(3-bromoanilino)(phenyl)methyl]malonate
CID 2925625
Diethyl [[(4-bromophenyl)amino](phenyl)methyl]malonate
CID 2925908
Ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2862045
Methyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2870391
(3aR,4S,9bS)-ethyl 8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 2975117
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 126520512
2-[(4-Bromophenyl)amino]-4-oxo-4-phenylbutanoic acid
CID 2931719
(2R)-2-({[(4-bromophenyl)amino]carbonyl}amino)-3-phenylpropanoic acid
CID 69758329
(2S)-2-({[(4-bromophenyl)amino]carbonyl}amino)-3-phenylpropanoic acid
CID 69759958
6-Bromo-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid methyl ester
CID 2757185

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromoanilino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(4-bromoanilino)-3-phenylpropanoate (CID 60993694) is methyl 2-(4-bromoanilino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(4-bromoanilino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(4-bromoanilino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromoanilino)-3-phenylpropanoate?
The InChIKey is AJKRQABZUWGRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-20-16(19)15(11-12-5-3-2-4-6-12)18-14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3.
What are the key properties of methyl 2-(4-bromoanilino)-3-phenylpropanoate?
methyl 2-(4-bromoanilino)-3-phenylpropanoate has a molecular weight of 334.21 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromoanilino)-3-phenylpropanoate is sourced from PubChem (CID 60993694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).