2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid

C15H22N2O3 — CID 102631614

IUPAC2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(N)c1C(=O)O)C1CCCCC1O
InChIInChI=1S/C15H22N2O3/c1-17(12-7-2-3-8-13(12)18)9-10-5-4-6-11(16)14(10)15(19)20/h4-6,12-13,18H,2-3,7-9,16H2,1H3,(H,19,20)
InChIKeyLXZTUXZTYBTNFI-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.70
Rot. Bonds4

About 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid

2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid (PubChem CID 102631614) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid
PubChem CID102631614
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(N)c1C(=O)O)C1CCCCC1O
InChIInChI=1S/C15H22N2O3/c1-17(12-7-2-3-8-13(12)18)9-10-5-4-6-11(16)14(10)15(19)20/h4-6,12-13,18H,2-3,7-9,16H2,1H3,(H,19,20)
InChIKeyLXZTUXZTYBTNFI-UHFFFAOYSA-N
XLogP1.70
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid (CID 102631614) is 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid is CN(Cc1cccc(N)c1C(=O)O)C1CCCCC1O.
What is the InChIKey of 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid?
The InChIKey is LXZTUXZTYBTNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-17(12-7-2-3-8-13(12)18)9-10-5-4-6-11(16)14(10)15(19)20/h4-6,12-13,18H,2-3,7-9,16H2,1H3,(H,19,20).
What are the key properties of 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid?
2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 102631614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).