N-butylbutan-1-amine;octanoic acid

C16H35NO2 — CID 53326963

IUPACN-butylbutan-1-amine;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCNCCCC
InChIInChI=1S/C8H19N.C8H16O2/c1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8(9)10/h9H,3-8H2,1-2H3;2-7H2,1H3,(H,9,10)
InChIKeyBNAITARODKBTDD-UHFFFAOYSA-N
MW273.46 g/mol
LogP4.61
Rot. Bonds12

About N-butylbutan-1-amine;octanoic acid

N-butylbutan-1-amine;octanoic acid (PubChem CID 53326963) has the molecular formula C16H35NO2 and a molecular weight of 273.46 g/mol. Its IUPAC name is N-butylbutan-1-amine;octanoic acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;octanoic acid
PubChem CID53326963
Molecular FormulaC16H35NO2
Molecular Weight273.46 g/mol
Exact Mass273.27
IUPAC NameN-butylbutan-1-amine;octanoic acid
SMILESCCCCCCCC(=O)O.CCCCNCCCC
InChIInChI=1S/C8H19N.C8H16O2/c1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8(9)10/h9H,3-8H2,1-2H3;2-7H2,1H3,(H,9,10)
InChIKeyBNAITARODKBTDD-UHFFFAOYSA-N
XLogP4.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 54.61
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

N-butylbutan-1-amine;decanedioic acid
CID 159923840
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
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
13-(hexylamino)tridecanoic acid
CID 21488721
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
5-(butylamino)pentanoic acid;silver
CID 174567660
CID 57488644
CID 57488644
sodium;hydride;4-(octadecylamino)butanoic acid
CID 175150235

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;octanoic acid?
The IUPAC name of N-butylbutan-1-amine;octanoic acid (CID 53326963) is N-butylbutan-1-amine;octanoic acid.
What is the SMILES notation for N-butylbutan-1-amine;octanoic acid?
The canonical SMILES for N-butylbutan-1-amine;octanoic acid is CCCCCCCC(=O)O.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;octanoic acid?
The InChIKey is BNAITARODKBTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C8H16O2/c1-3-5-7-9-8-6-4-2;1-2-3-4-5-6-7-8(9)10/h9H,3-8H2,1-2H3;2-7H2,1H3,(H,9,10).
What are the key properties of N-butylbutan-1-amine;octanoic acid?
N-butylbutan-1-amine;octanoic acid has a molecular weight of 273.46 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;octanoic acid is sourced from PubChem (CID 53326963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).