3-amino-4-[(2-bromophenyl)methoxy]benzoic acid

C14H12BrNO3 — CID 43379750

IUPAC3-amino-4-[(2-bromophenyl)methoxy]benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCc1ccccc1Br
InChIInChI=1S/C14H12BrNO3/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8,16H2,(H,17,18)
InChIKeyBFGNEEQPYIVCPJ-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.31
Rot. Bonds4

About 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid

3-amino-4-[(2-bromophenyl)methoxy]benzoic acid (PubChem CID 43379750) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-bromophenyl)methoxy]benzoic acid
PubChem CID43379750
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-amino-4-[(2-bromophenyl)methoxy]benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCc1ccccc1Br
InChIInChI=1S/C14H12BrNO3/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8,16H2,(H,17,18)
InChIKeyBFGNEEQPYIVCPJ-UHFFFAOYSA-N
XLogP3.31
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(2-bromophenyl)methoxy]-N-methylbenzamide
CID 82999807
3-amino-4-[(2-bromophenyl)methoxy]-N-ethylbenzamide
CID 82990987
2-[(2-bromophenyl)methoxy]aniline
CID 11208190
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid
CID 59874737
3-amino-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 43379780
3-bromo-4-[(2-bromophenyl)methoxy]aniline
CID 82827730
4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
CID 82825751
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
CID 79228420
3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid?
The IUPAC name of 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid (CID 43379750) is 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid is Nc1cc(C(=O)O)ccc1OCc1ccccc1Br.
What is the InChIKey of 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid?
The InChIKey is BFGNEEQPYIVCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-11-4-2-1-3-10(11)8-19-13-6-5-9(14(17)18)7-12(13)16/h1-7H,8,16H2,(H,17,18).
What are the key properties of 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid?
3-amino-4-[(2-bromophenyl)methoxy]benzoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-bromophenyl)methoxy]benzoic acid is sourced from PubChem (CID 43379750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).