3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid

C14H22N2O3 — CID 63118452

IUPAC3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid
SMILESNc1ccccc1N(CCCCCO)CCC(=O)O
InChIInChI=1S/C14H22N2O3/c15-12-6-2-3-7-13(12)16(10-8-14(18)19)9-4-1-5-11-17/h2-3,6-7,17H,1,4-5,8-11,15H2,(H,18,19)
InChIKeyNDIYSOWPVUVMAC-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.71
Rot. Bonds9

About 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid

3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid (PubChem CID 63118452) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid
PubChem CID63118452
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid
SMILESNc1ccccc1N(CCCCCO)CCC(=O)O
InChIInChI=1S/C14H22N2O3/c15-12-6-2-3-7-13(12)16(10-8-14(18)19)9-4-1-5-11-17/h2-3,6-7,17H,1,4-5,8-11,15H2,(H,18,19)
InChIKeyNDIYSOWPVUVMAC-UHFFFAOYSA-N
XLogP1.71
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-N-(3-hydroxypropyl)anilino]propanoic acid
CID 63118484
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
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
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-methoxy-N-pentylanilino)propanoic acid
CID 82318150
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid?
The IUPAC name of 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid (CID 63118452) is 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid is Nc1ccccc1N(CCCCCO)CCC(=O)O.
What is the InChIKey of 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid?
The InChIKey is NDIYSOWPVUVMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c15-12-6-2-3-7-13(12)16(10-8-14(18)19)9-4-1-5-11-17/h2-3,6-7,17H,1,4-5,8-11,15H2,(H,18,19).
What are the key properties of 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid?
3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-N-(5-hydroxypentyl)anilino]propanoic acid is sourced from PubChem (CID 63118452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).