2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid

C16H24N2O3 — CID 104824537

IUPAC2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESNc1cccc(CN(CCO)C2CCCCC2)c1C(=O)O
InChIInChI=1S/C16H24N2O3/c17-14-8-4-5-12(15(14)16(20)21)11-18(9-10-19)13-6-2-1-3-7-13/h4-5,8,13,19H,1-3,6-7,9-11,17H2,(H,20,21)
InChIKeyNFDJXBOYNIJBQF-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.09
Rot. Bonds6

About 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid

2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid (PubChem CID 104824537) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid
PubChem CID104824537
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESNc1cccc(CN(CCO)C2CCCCC2)c1C(=O)O
InChIInChI=1S/C16H24N2O3/c17-14-8-4-5-12(15(14)16(20)21)11-18(9-10-19)13-6-2-1-3-7-13/h4-5,8,13,19H,1-3,6-7,9-11,17H2,(H,20,21)
InChIKeyNFDJXBOYNIJBQF-UHFFFAOYSA-N
XLogP2.09
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoate
CID 102860229
2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoic acid
CID 104824298
2-[cyclobutyl(naphthalen-1-ylmethyl)amino]ethanol
CID 102677069
2-[cyclohexyl(furan-2-ylmethyl)amino]ethanol
CID 62016796
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
2-[[4-(aminomethyl)phenyl]methyl-cyclohexylamino]ethanol
CID 54993281
2-[(4-amino-2-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 64768267
3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide
CID 62893452
2-[cyclopentyl(quinolin-8-ylmethyl)amino]ethanol
CID 60912446
3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid
CID 102864005
2-[(3-amino-2-fluorophenyl)methyl-cyclopentylamino]acetamide
CID 107347341
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid (CID 104824537) is 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid is Nc1cccc(CN(CCO)C2CCCCC2)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The InChIKey is NFDJXBOYNIJBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c17-14-8-4-5-12(15(14)16(20)21)11-18(9-10-19)13-6-2-1-3-7-13/h4-5,8,13,19H,1-3,6-7,9-11,17H2,(H,20,21).
What are the key properties of 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid?
2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[cyclohexyl(2-hydroxyethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 104824537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).