N,N-dibutylbutan-1-amine;octanoic acid

C20H43NO2 — CID 6453403

IUPACN,N-dibutylbutan-1-amine;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCN(CCCC)CCCC
InChIInChI=1S/C12H27N.C8H16O2/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-3-4-5-6-7-8(9)10/h4-12H2,1-3H3;2-7H2,1H3,(H,9,10)
InChIKeyFENTZGYTGCWDPS-UHFFFAOYSA-N
MW329.57 g/mol
LogP6.12
Rot. Bonds15

About N,N-dibutylbutan-1-amine;octanoic acid

N,N-dibutylbutan-1-amine;octanoic acid (PubChem CID 6453403) has the molecular formula C20H43NO2 and a molecular weight of 329.57 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;octanoic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;octanoic acid
PubChem CID6453403
Molecular FormulaC20H43NO2
Molecular Weight329.57 g/mol
Exact Mass329.33
IUPAC NameN,N-dibutylbutan-1-amine;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCN(CCCC)CCCC
InChIInChI=1S/C12H27N.C8H16O2/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-3-4-5-6-7-8(9)10/h4-12H2,1-3H3;2-7H2,1H3,(H,9,10)
InChIKeyFENTZGYTGCWDPS-UHFFFAOYSA-N
XLogP6.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;octanoic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;octanoic acid (CID 6453403) is N,N-dibutylbutan-1-amine;octanoic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;octanoic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;octanoic acid is CCCCCCCC(=O)O.CCCCN(CCCC)CCCC.
What is the InChIKey of N,N-dibutylbutan-1-amine;octanoic acid?
The InChIKey is FENTZGYTGCWDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C8H16O2/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-3-4-5-6-7-8(9)10/h4-12H2,1-3H3;2-7H2,1H3,(H,9,10).
What are the key properties of N,N-dibutylbutan-1-amine;octanoic acid?
N,N-dibutylbutan-1-amine;octanoic acid has a molecular weight of 329.57 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;octanoic acid is sourced from PubChem (CID 6453403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).