2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid

C16H19NO3 — CID 65065277

IUPAC2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1c(O)ccc2ccccc12
InChIInChI=1S/C16H19NO3/c1-2-9-17(11-16(19)20)10-14-13-6-4-3-5-12(13)7-8-15(14)18/h3-8,18H,2,9-11H2,1H3,(H,19,20)
InChIKeyJDBUROLEEUVSNU-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.84
Rot. Bonds6

About 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid

2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid (PubChem CID 65065277) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid
PubChem CID65065277
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1c(O)ccc2ccccc12
InChIInChI=1S/C16H19NO3/c1-2-9-17(11-16(19)20)10-14-13-6-4-3-5-12(13)7-8-15(14)18/h3-8,18H,2,9-11H2,1H3,(H,19,20)
InChIKeyJDBUROLEEUVSNU-UHFFFAOYSA-N
XLogP2.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
1-[[methyl(2-methylsulfonylethyl)amino]methyl]naphthalen-2-ol
CID 78924775
1-[[2-ethoxyethyl(methyl)amino]methyl]naphthalen-2-ol
CID 82983291
2-[2-naphthalen-2-yloxyethyl(propyl)amino]acetic acid
CID 61007729
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
1-[dideuterio(diethylamino)methyl]naphthalen-2-ol
CID 11401998
1-[[butan-2-yl(ethyl)amino]methyl]naphthalen-2-ol
CID 82977332
2-[naphthalen-1-ylmethyl(2-trimethylsilylethyl)amino]acetic acid
CID 154487989
benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
CID 69303961
1-[[butan-2-yl(2-methoxyethyl)amino]methyl]naphthalen-2-ol
CID 115281985
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
1-[[methyl(2-methylbutyl)amino]methyl]naphthalen-2-ol
CID 78954360

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid (CID 65065277) is 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1c(O)ccc2ccccc12.
What is the InChIKey of 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid?
The InChIKey is JDBUROLEEUVSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-9-17(11-16(19)20)10-14-13-6-4-3-5-12(13)7-8-15(14)18/h3-8,18H,2,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid?
2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxynaphthalen-1-yl)methyl-propylamino]acetic acid is sourced from PubChem (CID 65065277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).