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

C13H28N2O — CID 172697831

IUPACN,N-dibutylbutan-1-amine;isocyanic acid
SMILESCCCCN(CCCC)CCCC.N=C=O
InChIInChI=1S/C12H27N.CHNO/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1-3/h4-12H2,1-3H3;2H
InChIKeyCOEURYAGEXNRMR-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.59
Rot. Bonds9

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

N,N-dibutylbutan-1-amine;isocyanic acid (PubChem CID 172697831) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;isocyanic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;isocyanic acid
PubChem CID172697831
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN,N-dibutylbutan-1-amine;isocyanic acid
SMILESCCCCN(CCCC)CCCC.N=C=O
InChIInChI=1S/C12H27N.CHNO/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1-3/h4-12H2,1-3H3;2H
InChIKeyCOEURYAGEXNRMR-UHFFFAOYSA-N
XLogP3.59
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;isocyanic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;isocyanic acid (CID 172697831) is N,N-dibutylbutan-1-amine;isocyanic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;isocyanic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;isocyanic acid is CCCCN(CCCC)CCCC.N=C=O.
What is the InChIKey of N,N-dibutylbutan-1-amine;isocyanic acid?
The InChIKey is COEURYAGEXNRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.CHNO/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1-3/h4-12H2,1-3H3;2H.
What are the key properties of N,N-dibutylbutan-1-amine;isocyanic acid?
N,N-dibutylbutan-1-amine;isocyanic acid has a molecular weight of 228.38 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;isocyanic acid is sourced from PubChem (CID 172697831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).