4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid

C12H17NO4 — CID 106190150

IUPAC4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
SMILESCOCC(CO)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO4/c1-8-5-9(3-4-11(8)12(15)16)13-10(6-14)7-17-2/h3-5,10,13-14H,6-7H2,1-2H3,(H,15,16)
InChIKeyZRCHTSINNQMXHK-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.11
Rot. Bonds6

About 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid

4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid (PubChem CID 106190150) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
PubChem CID106190150
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
SMILESCOCC(CO)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO4/c1-8-5-9(3-4-11(8)12(15)16)13-10(6-14)7-17-2/h3-5,10,13-14H,6-7H2,1-2H3,(H,15,16)
InChIKeyZRCHTSINNQMXHK-UHFFFAOYSA-N
XLogP1.11
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate
CID 106184215
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
CID 55172688
2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 81281867

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid (CID 106190150) is 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid is COCC(CO)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid?
The InChIKey is ZRCHTSINNQMXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-5-9(3-4-11(8)12(15)16)13-10(6-14)7-17-2/h3-5,10,13-14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid?
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 106190150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).