3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid

C12H18N2O3 — CID 63118484

IUPAC3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid
SMILESNc1ccccc1N(CCCO)CCC(=O)O
InChIInChI=1S/C12H18N2O3/c13-10-4-1-2-5-11(10)14(7-3-9-15)8-6-12(16)17/h1-2,4-5,15H,3,6-9,13H2,(H,16,17)
InChIKeyZYMHWZQDFLEWKS-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.93
Rot. Bonds7

About 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid

3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid (PubChem CID 63118484) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid
PubChem CID63118484
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid
SMILESNc1ccccc1N(CCCO)CCC(=O)O
InChIInChI=1S/C12H18N2O3/c13-10-4-1-2-5-11(10)14(7-3-9-15)8-6-12(16)17/h1-2,4-5,15H,3,6-9,13H2,(H,16,17)
InChIKeyZYMHWZQDFLEWKS-UHFFFAOYSA-N
XLogP0.93
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid
CID 63118452
3-[2-amino-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 114525625
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
3-[2-amino-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 115942878
3-(2-amino-N-propylanilino)-N-ethylpropanamide
CID 55174588
2-[2-amino-N-(2-fluoroethyl)anilino]acetic acid
CID 80696045
3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid
CID 117013428
3-(2-amino-N-ethylanilino)-N-methylpropanamide
CID 62324074
3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948
3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid
CID 116522214
2-[2-amino-N-[2-(dimethylamino)ethyl]anilino]ethanol
CID 18417773
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid?
The IUPAC name of 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid (CID 63118484) is 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid is Nc1ccccc1N(CCCO)CCC(=O)O.
What is the InChIKey of 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid?
The InChIKey is ZYMHWZQDFLEWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c13-10-4-1-2-5-11(10)14(7-3-9-15)8-6-12(16)17/h1-2,4-5,15H,3,6-9,13H2,(H,16,17).
What are the key properties of 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid?
3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid is sourced from PubChem (CID 63118484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).