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

C13H19NO5 — CID 106248544

IUPAC2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
SMILESCOCC(O)CCNc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C13H19NO5/c1-18-8-9(15)5-6-14-12-7-10(19-2)3-4-11(12)13(16)17/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyRRXCQPIHYVZHKC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.20
Rot. Bonds8

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

2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid (PubChem CID 106248544) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
PubChem CID106248544
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
SMILESCOCC(O)CCNc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C13H19NO5/c1-18-8-9(15)5-6-14-12-7-10(19-2)3-4-11(12)13(16)17/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyRRXCQPIHYVZHKC-UHFFFAOYSA-N
XLogP1.20
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
CID 81309534
5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 106248539
2-(3-ethoxypropylamino)-4-methoxybenzoic acid
CID 81305278
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848
N-(3-hydroxy-4-methoxybutyl)-2,4-dimethoxybenzamide
CID 103877168
2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
CID 106247934
2-[2-[ethyl(methyl)amino]ethylamino]-4-methoxybenzoic acid
CID 81304682
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-[(2-amino-4-methoxybutanoyl)amino]-4-methoxybenzoic acid
CID 115411605
3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163756
2-[2-(furan-2-yl)ethylamino]-4-methoxybenzoic acid
CID 81305282

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid (CID 106248544) is 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid is COCC(O)CCNc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid?
The InChIKey is RRXCQPIHYVZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-18-8-9(15)5-6-14-12-7-10(19-2)3-4-11(12)13(16)17/h3-4,7,9,14-15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid?
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 106248544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).