5-(aminomethyl)-2-(hydroxymethyl)benzoic acid

C9H11NO3 — CID 123783909

IUPAC5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
SMILESNCc1ccc(CO)c(C(=O)O)c1
InChIInChI=1S/C9H11NO3/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,11H,4-5,10H2,(H,12,13)
InChIKeyKMSWGWVDNDSNEM-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.34
Rot. Bonds3

About 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid

5-(aminomethyl)-2-(hydroxymethyl)benzoic acid (PubChem CID 123783909) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
PubChem CID123783909
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
SMILESNCc1ccc(CO)c(C(=O)O)c1
InChIInChI=1S/C9H11NO3/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,11H,4-5,10H2,(H,12,13)
InChIKeyKMSWGWVDNDSNEM-UHFFFAOYSA-N
XLogP0.34
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid?
The IUPAC name of 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid (CID 123783909) is 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid?
The canonical SMILES for 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid is NCc1ccc(CO)c(C(=O)O)c1.
What is the InChIKey of 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid?
The InChIKey is KMSWGWVDNDSNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,11H,4-5,10H2,(H,12,13).
What are the key properties of 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid?
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 123783909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).