2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid

C16H25NO3 — CID 106294598

IUPAC2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid
SMILESCCCC(C)(O)CNCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO3/c1-4-9-16(3,20)11-17-10-13-5-7-14(8-6-13)12(2)15(18)19/h5-8,12,17,20H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyDSQZOAITRPRKLN-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.52
Rot. Bonds8

About 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid

2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid (PubChem CID 106294598) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid
PubChem CID106294598
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid
SMILESCCCC(C)(O)CNCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO3/c1-4-9-16(3,20)11-17-10-13-5-7-14(8-6-13)12(2)15(18)19/h5-8,12,17,20H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyDSQZOAITRPRKLN-UHFFFAOYSA-N
XLogP2.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
1-[(4-bromophenyl)methylamino]-2-methylpentan-2-ol
CID 115623479
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-(ethylaminomethyl)phenyl]propanoic acid;morpholine
CID 174641884
2-(4-propylphenyl)propanoic acid
CID 14880971
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
CID 103235711
2,4-dimethyl-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-ol
CID 66178707

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid (CID 106294598) is 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid is CCCC(C)(O)CNCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is DSQZOAITRPRKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-9-16(3,20)11-17-10-13-5-7-14(8-6-13)12(2)15(18)19/h5-8,12,17,20H,4,9-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid?
2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 106294598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).