N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine

C13H26N2O — CID 123819171

IUPACN-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine
SMILESCCCCNCC=CCNCC1CCCO1
InChIInChI=1S/C13H26N2O/c1-2-3-8-14-9-4-5-10-15-12-13-7-6-11-16-13/h4-5,13-15H,2-3,6-12H2,1H3
InChIKeyOPFSXFZYCAXFMD-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.70
Rot. Bonds9

About N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine

N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine (PubChem CID 123819171) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound NameN-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine
PubChem CID123819171
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine
SMILESCCCCNCC=CCNCC1CCCO1
InChIInChI=1S/C13H26N2O/c1-2-3-8-14-9-4-5-10-15-12-13-7-6-11-16-13/h4-5,13-15H,2-3,6-12H2,1H3
InChIKeyOPFSXFZYCAXFMD-UHFFFAOYSA-N
XLogP1.70
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine?
The IUPAC name of N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine (CID 123819171) is N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine.
What is the SMILES notation for N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine?
The canonical SMILES for N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine is CCCCNCC=CCNCC1CCCO1.
What is the InChIKey of N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine?
The InChIKey is OPFSXFZYCAXFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-2-3-8-14-9-4-5-10-15-12-13-7-6-11-16-13/h4-5,13-15H,2-3,6-12H2,1H3.
What are the key properties of N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine?
N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine has a molecular weight of 226.36 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(oxolan-2-ylmethyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 123819171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).