3-methoxypropane-1,1-diamine

C4H12N2O — CID 123394266

IUPAC3-methoxypropane-1,1-diamine
SMILESCOCCC(N)N
InChIInChI=1S/C4H12N2O/c1-7-3-2-4(5)6/h4H,2-3,5-6H2,1H3
InChIKeyJUSPPRJBEQDSCS-UHFFFAOYSA-N
MW104.15 g/mol
LogP-0.73
Rot. Bonds3

About 3-methoxypropane-1,1-diamine

3-methoxypropane-1,1-diamine (PubChem CID 123394266) has the molecular formula C4H12N2O and a molecular weight of 104.15 g/mol. Its IUPAC name is 3-methoxypropane-1,1-diamine.

Molecular Properties

Compound Name3-methoxypropane-1,1-diamine
PubChem CID123394266
Molecular FormulaC4H12N2O
Molecular Weight104.15 g/mol
Exact Mass104.09
IUPAC Name3-methoxypropane-1,1-diamine
SMILESCOCCC(N)N
InChIInChI=1S/C4H12N2O/c1-7-3-2-4(5)6/h4H,2-3,5-6H2,1H3
InChIKeyJUSPPRJBEQDSCS-UHFFFAOYSA-N
XLogP-0.73
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropane-1,1-diamine?
The IUPAC name of 3-methoxypropane-1,1-diamine (CID 123394266) is 3-methoxypropane-1,1-diamine.
What is the SMILES notation for 3-methoxypropane-1,1-diamine?
The canonical SMILES for 3-methoxypropane-1,1-diamine is COCCC(N)N.
What is the InChIKey of 3-methoxypropane-1,1-diamine?
The InChIKey is JUSPPRJBEQDSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O/c1-7-3-2-4(5)6/h4H,2-3,5-6H2,1H3.
What are the key properties of 3-methoxypropane-1,1-diamine?
3-methoxypropane-1,1-diamine has a molecular weight of 104.15 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropane-1,1-diamine is sourced from PubChem (CID 123394266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).