4-[amino-(4-bromophenyl)methyl]benzoic acid

C14H12BrNO2 — CID 116938745

IUPAC4-[amino-(4-bromophenyl)methyl]benzoic acid
SMILESNC(c1ccc(Br)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12BrNO2/c15-12-7-5-10(6-8-12)13(16)9-1-3-11(4-2-9)14(17)18/h1-8,13H,16H2,(H,17,18)
InChIKeyFWJDVUBEIUIBJB-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.20
Rot. Bonds3

About 4-[amino-(4-bromophenyl)methyl]benzoic acid

4-[amino-(4-bromophenyl)methyl]benzoic acid (PubChem CID 116938745) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-[amino-(4-bromophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[amino-(4-bromophenyl)methyl]benzoic acid
PubChem CID116938745
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name4-[amino-(4-bromophenyl)methyl]benzoic acid
SMILESNC(c1ccc(Br)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H12BrNO2/c15-12-7-5-10(6-8-12)13(16)9-1-3-11(4-2-9)14(17)18/h1-8,13H,16H2,(H,17,18)
InChIKeyFWJDVUBEIUIBJB-UHFFFAOYSA-N
XLogP3.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromobenzoic acid;copper
CID 67824318
benzoic acid;diphenylmethanamine
CID 3075109
4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid
CID 126713985
4-[(S)-amino(thiophen-3-yl)methyl]benzoic acid
CID 171198152
4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid
CID 102358127
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
2,3-diamino-3-(4-bromophenyl)propanoic acid
CID 116942182
terephthalic acid
CID 160582437
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[1-(4-bromophenyl)propylamino]benzoic acid
CID 43321634
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(4-bromophenyl)methyl]benzoic acid?
The IUPAC name of 4-[amino-(4-bromophenyl)methyl]benzoic acid (CID 116938745) is 4-[amino-(4-bromophenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[amino-(4-bromophenyl)methyl]benzoic acid?
The canonical SMILES for 4-[amino-(4-bromophenyl)methyl]benzoic acid is NC(c1ccc(Br)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[amino-(4-bromophenyl)methyl]benzoic acid?
The InChIKey is FWJDVUBEIUIBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-12-7-5-10(6-8-12)13(16)9-1-3-11(4-2-9)14(17)18/h1-8,13H,16H2,(H,17,18).
What are the key properties of 4-[amino-(4-bromophenyl)methyl]benzoic acid?
4-[amino-(4-bromophenyl)methyl]benzoic acid has a molecular weight of 306.16 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(4-bromophenyl)methyl]benzoic acid is sourced from PubChem (CID 116938745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).