4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide

C9H12BrNO3 — CID 119031649

IUPAC4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide
SMILESBr.NCCc1ccc(C(=O)O)cc1O
InChIInChI=1S/C9H11NO3.BrH/c10-4-3-6-1-2-7(9(12)13)5-8(6)11;/h1-2,5,11H,3-4,10H2,(H,12,13);1H
InChIKeyHFTPLWNLSBUCIR-UHFFFAOYSA-N
MW262.10 g/mol
LogP1.17
Rot. Bonds3

About 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide

4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide (PubChem CID 119031649) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide.

Molecular Properties

Compound Name4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide
PubChem CID119031649
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide
SMILESBr.NCCc1ccc(C(=O)O)cc1O
InChIInChI=1S/C9H11NO3.BrH/c10-4-3-6-1-2-7(9(12)13)5-8(6)11;/h1-2,5,11H,3-4,10H2,(H,12,13);1H
InChIKeyHFTPLWNLSBUCIR-UHFFFAOYSA-N
XLogP1.17
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
3-hydroxy-4-undecylbenzoic acid
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4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid
CID 118812643
4-[(2R)-2-carboxy-2-hydroxyethyl]-3-hydroxybenzoic acid
CID 101288302
4-(2-aminoethyl)benzene-1,3-diol;hydrochloride
CID 50988720
5-(2-aminoethyl)-2,4-dihydroxybenzoic acid
CID 117286645
3-(2-aminoethyl)-4-ethoxybenzoic acid
CID 82052276
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide?
The IUPAC name of 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide (CID 119031649) is 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide.
What is the SMILES notation for 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide?
The canonical SMILES for 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide is Br.NCCc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide?
The InChIKey is HFTPLWNLSBUCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.BrH/c10-4-3-6-1-2-7(9(12)13)5-8(6)11;/h1-2,5,11H,3-4,10H2,(H,12,13);1H.
What are the key properties of 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide?
4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide has a molecular weight of 262.10 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide is sourced from PubChem (CID 119031649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).