N,N'-bis(4-methoxybutyl)propane-1,3-diamine

C13H30N2O2 — CID 20666077

IUPACN,N'-bis(4-methoxybutyl)propane-1,3-diamine
SMILESCOCCCCNCCCNCCCCOC
InChIInChI=1S/C13H30N2O2/c1-16-12-5-3-8-14-10-7-11-15-9-4-6-13-17-2/h14-15H,3-13H2,1-2H3
InChIKeyMNWKZDDDCCVIKN-UHFFFAOYSA-N
MW246.39 g/mol
LogP1.41
Rot. Bonds14

About N,N'-bis(4-methoxybutyl)propane-1,3-diamine

N,N'-bis(4-methoxybutyl)propane-1,3-diamine (PubChem CID 20666077) has the molecular formula C13H30N2O2 and a molecular weight of 246.39 g/mol. Its IUPAC name is N,N'-bis(4-methoxybutyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(4-methoxybutyl)propane-1,3-diamine
PubChem CID20666077
Molecular FormulaC13H30N2O2
Molecular Weight246.39 g/mol
Exact Mass246.23
IUPAC NameN,N'-bis(4-methoxybutyl)propane-1,3-diamine
SMILESCOCCCCNCCCNCCCCOC
InChIInChI=1S/C13H30N2O2/c1-16-12-5-3-8-14-10-7-11-15-9-4-6-13-17-2/h14-15H,3-13H2,1-2H3
InChIKeyMNWKZDDDCCVIKN-UHFFFAOYSA-N
XLogP1.41
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-bis(4-methoxybutyl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(4-methoxybutyl)propane-1,3-diamine (CID 20666077) is N,N'-bis(4-methoxybutyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(4-methoxybutyl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(4-methoxybutyl)propane-1,3-diamine is COCCCCNCCCNCCCCOC.
What is the InChIKey of N,N'-bis(4-methoxybutyl)propane-1,3-diamine?
The InChIKey is MNWKZDDDCCVIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2/c1-16-12-5-3-8-14-10-7-11-15-9-4-6-13-17-2/h14-15H,3-13H2,1-2H3.
What are the key properties of N,N'-bis(4-methoxybutyl)propane-1,3-diamine?
N,N'-bis(4-methoxybutyl)propane-1,3-diamine has a molecular weight of 246.39 g/mol, XLogP of 1.41, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-methoxybutyl)propane-1,3-diamine is sourced from PubChem (CID 20666077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).