4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid

C11H15NO4 — CID 81281888

IUPAC4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
SMILESCc1cc(NC(CO)CO)ccc1C(=O)O
InChIInChI=1S/C11H15NO4/c1-7-4-8(12-9(5-13)6-14)2-3-10(7)11(15)16/h2-4,9,12-14H,5-6H2,1H3,(H,15,16)
InChIKeyRVXZVRLCPPMMOV-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.46
Rot. Bonds5

About 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid

4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid (PubChem CID 81281888) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
PubChem CID81281888
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
SMILESCc1cc(NC(CO)CO)ccc1C(=O)O
InChIInChI=1S/C11H15NO4/c1-7-4-8(12-9(5-13)6-14)2-3-10(7)11(15)16/h2-4,9,12-14H,5-6H2,1H3,(H,15,16)
InChIKeyRVXZVRLCPPMMOV-UHFFFAOYSA-N
XLogP0.46
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 81281867
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 81282204
4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid
CID 81273545

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid (CID 81281888) is 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid is Cc1cc(NC(CO)CO)ccc1C(=O)O.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid?
The InChIKey is RVXZVRLCPPMMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7-4-8(12-9(5-13)6-14)2-3-10(7)11(15)16/h2-4,9,12-14H,5-6H2,1H3,(H,15,16).
What are the key properties of 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid?
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid is sourced from PubChem (CID 81281888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).