3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid

C15H32N2O2 — CID 139697683

IUPAC3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid
SMILESCCCCCCCCNCC(C)N(C)CCC(=O)O
InChIInChI=1S/C15H32N2O2/c1-4-5-6-7-8-9-11-16-13-14(2)17(3)12-10-15(18)19/h14,16H,4-13H2,1-3H3,(H,18,19)
InChIKeyWTKKPDREIKCIRT-UHFFFAOYSA-N
MW272.43 g/mol
LogP2.73
Rot. Bonds13

About 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid

3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid (PubChem CID 139697683) has the molecular formula C15H32N2O2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid
PubChem CID139697683
Molecular FormulaC15H32N2O2
Molecular Weight272.43 g/mol
Exact Mass272.25
IUPAC Name3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid
SMILESCCCCCCCCNCC(C)N(C)CCC(=O)O
InChIInChI=1S/C15H32N2O2/c1-4-5-6-7-8-9-11-16-13-14(2)17(3)12-10-15(18)19/h14,16H,4-13H2,1-3H3,(H,18,19)
InChIKeyWTKKPDREIKCIRT-UHFFFAOYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid
CID 139697689
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
azane;3-(dodecylamino)propanoic acid
CID 174643455
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid (CID 139697683) is 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid is CCCCCCCCNCC(C)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is WTKKPDREIKCIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2/c1-4-5-6-7-8-9-11-16-13-14(2)17(3)12-10-15(18)19/h14,16H,4-13H2,1-3H3,(H,18,19).
What are the key properties of 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid?
3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid has a molecular weight of 272.43 g/mol, XLogP of 2.73, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 139697683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).