2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid

C14H21NO3 — CID 113495710

IUPAC2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
SMILESCCC(CCO)NCc1ccccc1CC(=O)O
InChIInChI=1S/C14H21NO3/c1-2-13(7-8-16)15-10-12-6-4-3-5-11(12)9-14(17)18/h3-6,13,15-16H,2,7-10H2,1H3,(H,17,18)
InChIKeyLWJKEUDDDYFIKT-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.56
Rot. Bonds8

About 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid

2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid (PubChem CID 113495710) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
PubChem CID113495710
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
SMILESCCC(CCO)NCc1ccccc1CC(=O)O
InChIInChI=1S/C14H21NO3/c1-2-13(7-8-16)15-10-12-6-4-3-5-11(12)9-14(17)18/h3-6,13,15-16H,2,7-10H2,1H3,(H,17,18)
InChIKeyLWJKEUDDDYFIKT-UHFFFAOYSA-N
XLogP1.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
CID 103267723
2-[2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenyl]acetic acid
CID 115462100
2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid
CID 115462188
3-[(2,3-dichlorophenyl)methylamino]pentan-1-ol
CID 115644707
3-[(2-pyrrolidin-1-ylphenyl)methylamino]pentan-1-ol
CID 115644780
2-[(2-ethylphenyl)methylamino]propane-1,3-diol
CID 65315433
2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 15278079
3-[(2,6-dimethylphenyl)methylamino]pentan-1-ol
CID 115897848
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol
CID 111449228
methyl 2-[5-[(1-hydroxypentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 115907658
2-(carbamoylamino)-N-(1-hydroxypentan-3-yl)-2-phenylacetamide
CID 115776830
3-[(5-bromo-2-fluorophenyl)methylamino]pentan-1-ol
CID 111449155

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid (CID 113495710) is 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid is CCC(CCO)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid?
The InChIKey is LWJKEUDDDYFIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-13(7-8-16)15-10-12-6-4-3-5-11(12)9-14(17)18/h3-6,13,15-16H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid?
2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 113495710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).