3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid

C14H21NO4 — CID 82330132

IUPAC3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(CN(CCCO)CCC(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-19-13-5-3-12(4-6-13)11-15(8-2-10-16)9-7-14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyAEROAQHIRUCGLR-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.35
Rot. Bonds9

About 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid

3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid (PubChem CID 82330132) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
PubChem CID82330132
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1ccc(CN(CCCO)CCC(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-19-13-5-3-12(4-6-13)11-15(8-2-10-16)9-7-14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyAEROAQHIRUCGLR-UHFFFAOYSA-N
XLogP1.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-[2,2-dimethylpropyl-[2-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 119135562
3-[2-(4-methoxyphenyl)ethyl-(2-methylpropyl)amino]propanoic acid
CID 82328947
3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 82327795
2-[bis(3-hydroxypropyl)amino]-N-(4-methoxyphenyl)acetamide
CID 18870810
3-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]propanoic acid
CID 82327972
3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
CID 23205610
methyl 2-[(4-chlorophenyl)methyl-(3-hydroxypropyl)amino]acetate
CID 110908434

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid (CID 82330132) is 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid is COc1ccc(CN(CCCO)CCC(=O)O)cc1.
What is the InChIKey of 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is AEROAQHIRUCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-19-13-5-3-12(4-6-13)11-15(8-2-10-16)9-7-14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18).
What are the key properties of 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid?
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82330132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).