4-(benzylamino)-2-bromobenzoic acid

C14H12BrNO2 — CID 107281682

IUPAC4-(benzylamino)-2-bromobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2)cc1Br
InChIInChI=1S/C14H12BrNO2/c15-13-8-11(6-7-12(13)14(17)18)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKeySBXDHHDAJRXOJU-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.76
Rot. Bonds4

About 4-(benzylamino)-2-bromobenzoic acid

4-(benzylamino)-2-bromobenzoic acid (PubChem CID 107281682) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-(benzylamino)-2-bromobenzoic acid.

Molecular Properties

Compound Name4-(benzylamino)-2-bromobenzoic acid
PubChem CID107281682
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name4-(benzylamino)-2-bromobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2)cc1Br
InChIInChI=1S/C14H12BrNO2/c15-13-8-11(6-7-12(13)14(17)18)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKeySBXDHHDAJRXOJU-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(benzylamino)benzoic acid
CID 104500082
2-bromo-4-(furan-2-ylmethylamino)benzoic acid
CID 107281668
2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
CID 107281821
4-[(4-aminophenyl)methylamino]-2-bromobenzamide
CID 107280913
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2-amino-5-[(2-bromophenyl)methylamino]benzoic acid
CID 61413975
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 107281842
4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
CID 107282162

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-bromobenzoic acid?
The IUPAC name of 4-(benzylamino)-2-bromobenzoic acid (CID 107281682) is 4-(benzylamino)-2-bromobenzoic acid.
What is the SMILES notation for 4-(benzylamino)-2-bromobenzoic acid?
The canonical SMILES for 4-(benzylamino)-2-bromobenzoic acid is O=C(O)c1ccc(NCc2ccccc2)cc1Br.
What is the InChIKey of 4-(benzylamino)-2-bromobenzoic acid?
The InChIKey is SBXDHHDAJRXOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-13-8-11(6-7-12(13)14(17)18)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-(benzylamino)-2-bromobenzoic acid?
4-(benzylamino)-2-bromobenzoic acid has a molecular weight of 306.16 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-bromobenzoic acid is sourced from PubChem (CID 107281682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).