2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid

C13H19NO4 — CID 114210889

IUPAC2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid
SMILESCOCCC(CO)NCc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-18-7-6-11(9-15)14-8-10-4-2-3-5-12(10)13(16)17/h2-5,11,14-15H,6-9H2,1H3,(H,16,17)
InChIKeyFLFJVKABTGFGIR-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.87
Rot. Bonds8

About 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid

2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid (PubChem CID 114210889) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid
PubChem CID114210889
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid
SMILESCOCCC(CO)NCc1ccccc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-18-7-6-11(9-15)14-8-10-4-2-3-5-12(10)13(16)17/h2-5,11,14-15H,6-9H2,1H3,(H,16,17)
InChIKeyFLFJVKABTGFGIR-UHFFFAOYSA-N
XLogP0.87
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzamide
CID 106190626
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2-[(5-methoxypentylamino)methyl]benzoic acid
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2-amino-N-(1-hydroxy-4-methoxybutan-2-yl)-2-phenylacetamide
CID 114210648
2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 114210580
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid
CID 104601734
2-[[2-(2-methoxyethyl)anilino]methyl]benzoic acid
CID 103268818
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid
CID 115462100
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
2-[2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923787

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid (CID 114210889) is 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid is COCCC(CO)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is FLFJVKABTGFGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-7-6-11(9-15)14-8-10-4-2-3-5-12(10)13(16)17/h2-5,11,14-15H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid?
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 114210889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).