ethane;3-(propylamino)propanoic acid

C8H19NO2 — CID 145416081

IUPACethane;3-(propylamino)propanoic acid
SMILESCC.CCCNCCC(=O)O
InChIInChI=1S/C6H13NO2.C2H6/c1-2-4-7-5-3-6(8)9;1-2/h7H,2-5H2,1H3,(H,8,9);1-2H3
InChIKeyFOEPEWCJCOZZAS-UHFFFAOYSA-N
MW161.25 g/mol
LogP1.49
Rot. Bonds5

About ethane;3-(propylamino)propanoic acid

ethane;3-(propylamino)propanoic acid (PubChem CID 145416081) has the molecular formula C8H19NO2 and a molecular weight of 161.25 g/mol. Its IUPAC name is ethane;3-(propylamino)propanoic acid.

Molecular Properties

Compound Nameethane;3-(propylamino)propanoic acid
PubChem CID145416081
Molecular FormulaC8H19NO2
Molecular Weight161.25 g/mol
Exact Mass161.14
IUPAC Nameethane;3-(propylamino)propanoic acid
SMILESCC.CCCNCCC(=O)O
InChIInChI=1S/C6H13NO2.C2H6/c1-2-4-7-5-3-6(8)9;1-2/h7H,2-5H2,1H3,(H,8,9);1-2H3
InChIKeyFOEPEWCJCOZZAS-UHFFFAOYSA-N
XLogP1.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexanedioic acid;N-propylpropan-1-amine
CID 88686443
5-(propylamino)pentanoic acid
CID 103691549
3-(pentylamino)propanoic acid
CID 28830294
4-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]butanoic acid
CID 175848152
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
3-(carboxymethylamino)propanoic acid;ethane
CID 143762125
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285
3-[2-(diethylamino)ethylamino]propanoic acid
CID 28830296
azane;3-(dodecylamino)propanoic acid
CID 174643455
3-(ethylamino)propanoic acid;hydrochloride
CID 86759576
3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid
CID 18730704
sodium;3-(hexadecylamino)propanoic acid;hydride
CID 175392938

Frequently Asked Questions

What is the IUPAC name of ethane;3-(propylamino)propanoic acid?
The IUPAC name of ethane;3-(propylamino)propanoic acid (CID 145416081) is ethane;3-(propylamino)propanoic acid.
What is the SMILES notation for ethane;3-(propylamino)propanoic acid?
The canonical SMILES for ethane;3-(propylamino)propanoic acid is CC.CCCNCCC(=O)O.
What is the InChIKey of ethane;3-(propylamino)propanoic acid?
The InChIKey is FOEPEWCJCOZZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C2H6/c1-2-4-7-5-3-6(8)9;1-2/h7H,2-5H2,1H3,(H,8,9);1-2H3.
What are the key properties of ethane;3-(propylamino)propanoic acid?
ethane;3-(propylamino)propanoic acid has a molecular weight of 161.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(propylamino)propanoic acid is sourced from PubChem (CID 145416081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).