2-N-methoxybutane-1,2-diamine

C5H14N2O — CID 54050134

IUPAC2-N-methoxybutane-1,2-diamine
SMILESCCC(CN)NOC
InChIInChI=1S/C5H14N2O/c1-3-5(4-6)7-8-2/h5,7H,3-4,6H2,1-2H3
InChIKeyLSHLKVKNJQYCRU-UHFFFAOYSA-N
MW118.18 g/mol
LogP-0.13
Rot. Bonds4

About 2-N-methoxybutane-1,2-diamine

2-N-methoxybutane-1,2-diamine (PubChem CID 54050134) has the molecular formula C5H14N2O and a molecular weight of 118.18 g/mol. Its IUPAC name is 2-N-methoxybutane-1,2-diamine.

Molecular Properties

Compound Name2-N-methoxybutane-1,2-diamine
PubChem CID54050134
Molecular FormulaC5H14N2O
Molecular Weight118.18 g/mol
Exact Mass118.11
IUPAC Name2-N-methoxybutane-1,2-diamine
SMILESCCC(CN)NOC
InChIInChI=1S/C5H14N2O/c1-3-5(4-6)7-8-2/h5,7H,3-4,6H2,1-2H3
InChIKeyLSHLKVKNJQYCRU-UHFFFAOYSA-N
XLogP-0.13
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-methoxybutane-1,2-diamine?
The IUPAC name of 2-N-methoxybutane-1,2-diamine (CID 54050134) is 2-N-methoxybutane-1,2-diamine.
What is the SMILES notation for 2-N-methoxybutane-1,2-diamine?
The canonical SMILES for 2-N-methoxybutane-1,2-diamine is CCC(CN)NOC.
What is the InChIKey of 2-N-methoxybutane-1,2-diamine?
The InChIKey is LSHLKVKNJQYCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O/c1-3-5(4-6)7-8-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 2-N-methoxybutane-1,2-diamine?
2-N-methoxybutane-1,2-diamine has a molecular weight of 118.18 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methoxybutane-1,2-diamine is sourced from PubChem (CID 54050134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).