2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid

C13H19NO5 — CID 171890830

IUPAC2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
SMILESCNCCC(O)C(O)c1cc(OC)ccc1C(=O)O
InChIInChI=1S/C13H19NO5/c1-14-6-5-11(15)12(16)10-7-8(19-2)3-4-9(10)13(17)18/h3-4,7,11-12,14-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyHPZJSFLWQGGTNS-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.40
Rot. Bonds7

About 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid

2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid (PubChem CID 171890830) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
PubChem CID171890830
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
SMILESCNCCC(O)C(O)c1cc(OC)ccc1C(=O)O
InChIInChI=1S/C13H19NO5/c1-14-6-5-11(15)12(16)10-7-8(19-2)3-4-9(10)13(17)18/h3-4,7,11-12,14-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyHPZJSFLWQGGTNS-UHFFFAOYSA-N
XLogP0.40
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
CID 171891161
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171890878
N-[4-(2-amino-4-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883166
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid?
The IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid (CID 171890830) is 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid?
The canonical SMILES for 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid is CNCCC(O)C(O)c1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid?
The InChIKey is HPZJSFLWQGGTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-14-6-5-11(15)12(16)10-7-8(19-2)3-4-9(10)13(17)18/h3-4,7,11-12,14-16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid?
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid is sourced from PubChem (CID 171890830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).