4-[octyl(propan-2-yl)amino]butanoic acid

C15H31NO2 — CID 60833622

IUPAC4-[octyl(propan-2-yl)amino]butanoic acid
SMILESCCCCCCCCN(CCCC(=O)O)C(C)C
InChIInChI=1S/C15H31NO2/c1-4-5-6-7-8-9-12-16(14(2)3)13-10-11-15(17)18/h14H,4-13H2,1-3H3,(H,17,18)
InChIKeyJJMGAVFQKYMPKY-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.92
Rot. Bonds12

About 4-[octyl(propan-2-yl)amino]butanoic acid

4-[octyl(propan-2-yl)amino]butanoic acid (PubChem CID 60833622) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 4-[octyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[octyl(propan-2-yl)amino]butanoic acid
PubChem CID60833622
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name4-[octyl(propan-2-yl)amino]butanoic acid
SMILESCCCCCCCCN(CCCC(=O)O)C(C)C
InChIInChI=1S/C15H31NO2/c1-4-5-6-7-8-9-12-16(14(2)3)13-10-11-15(17)18/h14H,4-13H2,1-3H3,(H,17,18)
InChIKeyJJMGAVFQKYMPKY-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[octyl(propan-2-yl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
5-[di(tridecyl)amino]hexanoic acid
CID 101314493
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
4-[di(henicosyl)amino]pentanoic acid
CID 101314309
4-[di(nonyl)amino]pentanoic acid
CID 101314069
4-(dioctylamino)pentanoic acid
CID 101313470
4-[di(docosyl)amino]pentanoic acid
CID 101314329
4-(didodecylamino)butanoic acid
CID 101313875
4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
CID 156699856
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886
4-[2-methylpentyl(propan-2-yl)amino]butanoic acid
CID 62265559
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834905

Frequently Asked Questions

What is the IUPAC name of 4-[octyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[octyl(propan-2-yl)amino]butanoic acid (CID 60833622) is 4-[octyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[octyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[octyl(propan-2-yl)amino]butanoic acid is CCCCCCCCN(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[octyl(propan-2-yl)amino]butanoic acid?
The InChIKey is JJMGAVFQKYMPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-4-5-6-7-8-9-12-16(14(2)3)13-10-11-15(17)18/h14H,4-13H2,1-3H3,(H,17,18).
What are the key properties of 4-[octyl(propan-2-yl)amino]butanoic acid?
4-[octyl(propan-2-yl)amino]butanoic acid has a molecular weight of 257.42 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[octyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60833622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).