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

C17H19NO3 — CID 107112184

IUPAC2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(CO)Cc1ccccc1
InChIInChI=1S/C17H19NO3/c1-12-6-5-9-15(17(20)21)16(12)18-14(11-19)10-13-7-3-2-4-8-13/h2-9,14,18-19H,10-11H2,1H3,(H,20,21)
InChIKeySOQVEJBCBAMOKO-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.71
Rot. Bonds6

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

2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid (PubChem CID 107112184) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid
PubChem CID107112184
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(CO)Cc1ccccc1
InChIInChI=1S/C17H19NO3/c1-12-6-5-9-15(17(20)21)16(12)18-14(11-19)10-13-7-3-2-4-8-13/h2-9,14,18-19H,10-11H2,1H3,(H,20,21)
InChIKeySOQVEJBCBAMOKO-UHFFFAOYSA-N
XLogP2.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(aminomethyl)-6-methylanilino]-3-phenylpropan-1-ol
CID 107105706
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(2-methylphenyl)acetamide
CID 102673740
3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 90665606
3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide
CID 102673913
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235606
N-(1-hydroxy-3-phenylpropan-2-yl)-1-(2-methylphenyl)methanesulfonamide
CID 75387057

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid (CID 107112184) is 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(CO)Cc1ccccc1.
What is the InChIKey of 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid?
The InChIKey is SOQVEJBCBAMOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-6-5-9-15(17(20)21)16(12)18-14(11-19)10-13-7-3-2-4-8-13/h2-9,14,18-19H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid?
2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 107112184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).