5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid

C15H17NO4 — CID 171858908

IUPAC5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
SMILESCNCC(O)C(O)c1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C15H17NO4/c1-16-8-13(17)14(18)11-6-2-5-10-9(11)4-3-7-12(10)15(19)20/h2-7,13-14,16-18H,8H2,1H3,(H,19,20)
InChIKeyQIJFNVRECRPCGM-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.15
Rot. Bonds5

About 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid

5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid (PubChem CID 171858908) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
PubChem CID171858908
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
SMILESCNCC(O)C(O)c1cccc2c(C(=O)O)cccc12
InChIInChI=1S/C15H17NO4/c1-16-8-13(17)14(18)11-6-2-5-10-9(11)4-3-7-12(10)15(19)20/h2-7,13-14,16-18H,8H2,1H3,(H,19,20)
InChIKeyQIJFNVRECRPCGM-UHFFFAOYSA-N
XLogP1.15
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
3-(3-acetamido-1,2-dihydroxypropyl)-2-methoxybenzoic acid
CID 170830664
5-(dihydroxymethyl)naphthalene-1-carboxylic acid
CID 166764959
2-[1,2-dihydroxy-3-(methylamino)propyl]-6-methoxybenzoic acid
CID 171858557
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
CID 170830322
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858474
1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol
CID 171858165

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid (CID 171858908) is 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid is CNCC(O)C(O)c1cccc2c(C(=O)O)cccc12.
What is the InChIKey of 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid?
The InChIKey is QIJFNVRECRPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-16-8-13(17)14(18)11-6-2-5-10-9(11)4-3-7-12(10)15(19)20/h2-7,13-14,16-18H,8H2,1H3,(H,19,20).
What are the key properties of 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid?
5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 171858908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).