N,N'-dibutylmethanediamine

C9H22N2 — CID 134958720

IUPACN,N'-dibutylmethanediamine
SMILESCCCCNCNCCCC
InChIInChI=1S/C9H22N2/c1-3-5-7-10-9-11-8-6-4-2/h10-11H,3-9H2,1-2H3
InChIKeyBBXAAPMWWDKIJN-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.72
Rot. Bonds8

About N,N'-dibutylmethanediamine

N,N'-dibutylmethanediamine (PubChem CID 134958720) has the molecular formula C9H22N2 and a molecular weight of 158.29 g/mol. Its IUPAC name is N,N'-dibutylmethanediamine.

Molecular Properties

Compound NameN,N'-dibutylmethanediamine
PubChem CID134958720
Molecular FormulaC9H22N2
Molecular Weight158.29 g/mol
Exact Mass158.18
IUPAC NameN,N'-dibutylmethanediamine
SMILESCCCCNCNCCCC
InChIInChI=1S/C9H22N2/c1-3-5-7-10-9-11-8-6-4-2/h10-11H,3-9H2,1-2H3
InChIKeyBBXAAPMWWDKIJN-UHFFFAOYSA-N
XLogP1.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-dibutylmethanediamine?
The IUPAC name of N,N'-dibutylmethanediamine (CID 134958720) is N,N'-dibutylmethanediamine.
What is the SMILES notation for N,N'-dibutylmethanediamine?
The canonical SMILES for N,N'-dibutylmethanediamine is CCCCNCNCCCC.
What is the InChIKey of N,N'-dibutylmethanediamine?
The InChIKey is BBXAAPMWWDKIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2/c1-3-5-7-10-9-11-8-6-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of N,N'-dibutylmethanediamine?
N,N'-dibutylmethanediamine has a molecular weight of 158.29 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutylmethanediamine is sourced from PubChem (CID 134958720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).