3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride

C14H21ClN2O4 — CID 70144025

IUPAC3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride
SMILESCl.NCCCCCC(=O)NCc1cccc(C(=O)O)c1O
InChIInChI=1S/C14H20N2O4.ClH/c15-8-3-1-2-7-12(17)16-9-10-5-4-6-11(13(10)18)14(19)20;/h4-6,18H,1-3,7-9,15H2,(H,16,17)(H,19,20);1H
InChIKeyGXZBJMSORHUAIE-UHFFFAOYSA-N
MW316.78 g/mol
LogP1.65
Rot. Bonds8

About 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride

3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride (PubChem CID 70144025) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.78 g/mol. Its IUPAC name is 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride
PubChem CID70144025
Molecular FormulaC14H21ClN2O4
Molecular Weight316.78 g/mol
Exact Mass316.12
IUPAC Name3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride
SMILESCl.NCCCCCC(=O)NCc1cccc(C(=O)O)c1O
InChIInChI=1S/C14H20N2O4.ClH/c15-8-3-1-2-7-12(17)16-9-10-5-4-6-11(13(10)18)14(19)20;/h4-6,18H,1-3,7-9,15H2,(H,16,17)(H,19,20);1H
InChIKeyGXZBJMSORHUAIE-UHFFFAOYSA-N
XLogP1.65
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride (CID 70144025) is 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride is Cl.NCCCCCC(=O)NCc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is GXZBJMSORHUAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.ClH/c15-8-3-1-2-7-12(17)16-9-10-5-4-6-11(13(10)18)14(19)20;/h4-6,18H,1-3,7-9,15H2,(H,16,17)(H,19,20);1H.
What are the key properties of 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride?
3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 316.78 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminohexanoylamino)methyl]-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 70144025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).