2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid

C12H17NO5 — CID 81309534

IUPAC2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
SMILESCOCC(O)CNc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C12H17NO5/c1-17-7-8(14)6-13-11-5-9(18-2)3-4-10(11)12(15)16/h3-5,8,13-14H,6-7H2,1-2H3,(H,15,16)
InChIKeyMGQLNZDBTBVFAX-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.81
Rot. Bonds7

About 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid

2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid (PubChem CID 81309534) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
PubChem CID81309534
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
SMILESCOCC(O)CNc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C12H17NO5/c1-17-7-8(14)6-13-11-5-9(18-2)3-4-10(11)12(15)16/h3-5,8,13-14H,6-7H2,1-2H3,(H,15,16)
InChIKeyMGQLNZDBTBVFAX-UHFFFAOYSA-N
XLogP0.81
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
CID 106248544
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 81300803
4-[(2-hydroxy-3-methoxypropyl)amino]pyridine-3-carboxylic acid
CID 81243923
2-(3-ethoxypropylamino)-4-methoxybenzoic acid
CID 81305278
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
CID 81304860
2-amino-N-(2-hydroxy-3-methoxypropyl)-4-methoxybenzamide
CID 113305193
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
4-methoxy-2-(phenacylamino)benzoic acid
CID 595749
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid (CID 81309534) is 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid is COCC(O)CNc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid?
The InChIKey is MGQLNZDBTBVFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-17-7-8(14)6-13-11-5-9(18-2)3-4-10(11)12(15)16/h3-5,8,13-14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid?
2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 81309534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).