3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid

C14H21NO3 — CID 82327795

IUPAC3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccccc1CN(CCCO)CCC(=O)O
InChIInChI=1S/C14H21NO3/c1-12-5-2-3-6-13(12)11-15(8-4-10-16)9-7-14(17)18/h2-3,5-6,16H,4,7-11H2,1H3,(H,17,18)
InChIKeyOAWQCBCCTARPAW-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.65
Rot. Bonds8

About 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid

3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid (PubChem CID 82327795) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
PubChem CID82327795
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccccc1CN(CCCO)CCC(=O)O
InChIInChI=1S/C14H21NO3/c1-12-5-2-3-6-13(12)11-15(8-4-10-16)9-7-14(17)18/h2-3,5-6,16H,4,7-11H2,1H3,(H,17,18)
InChIKeyOAWQCBCCTARPAW-UHFFFAOYSA-N
XLogP1.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-hydroxyethyl-[(2-methylphenyl)methyl]amino]ethanol
CID 44719349
2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol
CID 134530594
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
N,N,N',N'-tetrakis[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 86028064
2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548
6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
CID 145180691
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61411468
2-(2-methylphenyl)acetic acid
CID 67440217
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid (CID 82327795) is 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid is Cc1ccccc1CN(CCCO)CCC(=O)O.
What is the InChIKey of 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is OAWQCBCCTARPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-12-5-2-3-6-13(12)11-15(8-4-10-16)9-7-14(17)18/h2-3,5-6,16H,4,7-11H2,1H3,(H,17,18).
What are the key properties of 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid?
3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82327795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).