2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid

C16H25NO3 — CID 106350938

IUPAC2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(CCO)C(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-11(2)15(8-9-18)17-10-13-4-6-14(7-5-13)12(3)16(19)20/h4-7,11-12,15,17-18H,8-10H2,1-3H3,(H,19,20)
InChIKeyHGXGZVSGUOQQCT-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.37
Rot. Bonds8

About 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid

2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid (PubChem CID 106350938) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid
PubChem CID106350938
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(CCO)C(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-11(2)15(8-9-18)17-10-13-4-6-14(7-5-13)12(3)16(19)20/h4-7,11-12,15,17-18H,8-10H2,1-3H3,(H,19,20)
InChIKeyHGXGZVSGUOQQCT-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 111469148
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzamide
CID 103700904
2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid
CID 103265831
2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid
CID 103247237
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
CID 113357899
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-[(4-fluoroanilino)methyl]phenyl]propanoic acid
CID 103234523
4-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]pentan-1-ol
CID 103700842

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid (CID 106350938) is 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC(CCO)C(C)C)cc1.
What is the InChIKey of 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid?
The InChIKey is HGXGZVSGUOQQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)15(8-9-18)17-10-13-4-6-14(7-5-13)12(3)16(19)20/h4-7,11-12,15,17-18H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid?
2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 106350938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).