methyl(oxo)borane;N'-methylpropane-1,3-diamine

C5H15BN2O — CID 162253949

IUPACmethyl(oxo)borane;N'-methylpropane-1,3-diamine
SMILESCB=O.CNCCCN
InChIInChI=1S/C4H12N2.CH3BO/c1-6-4-2-3-5;1-2-3/h6H,2-5H2,1H3;1H3
InChIKeyZYIVBLTUSWDWAT-UHFFFAOYSA-N
MW130.00 g/mol
LogP-0.36
Rot. Bonds3

About methyl(oxo)borane;N'-methylpropane-1,3-diamine

methyl(oxo)borane;N'-methylpropane-1,3-diamine (PubChem CID 162253949) has the molecular formula C5H15BN2O and a molecular weight of 130.00 g/mol. Its IUPAC name is methyl(oxo)borane;N'-methylpropane-1,3-diamine.

Molecular Properties

Compound Namemethyl(oxo)borane;N'-methylpropane-1,3-diamine
PubChem CID162253949
Molecular FormulaC5H15BN2O
Molecular Weight130.00 g/mol
Exact Mass130.13
IUPAC Namemethyl(oxo)borane;N'-methylpropane-1,3-diamine
SMILESCB=O.CNCCCN
InChIInChI=1S/C4H12N2.CH3BO/c1-6-4-2-3-5;1-2-3/h6H,2-5H2,1H3;1H3
InChIKeyZYIVBLTUSWDWAT-UHFFFAOYSA-N
XLogP-0.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.00
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl(oxo)borane;N'-methylpropane-1,3-diamine?
The IUPAC name of methyl(oxo)borane;N'-methylpropane-1,3-diamine (CID 162253949) is methyl(oxo)borane;N'-methylpropane-1,3-diamine.
What is the SMILES notation for methyl(oxo)borane;N'-methylpropane-1,3-diamine?
The canonical SMILES for methyl(oxo)borane;N'-methylpropane-1,3-diamine is CB=O.CNCCCN.
What is the InChIKey of methyl(oxo)borane;N'-methylpropane-1,3-diamine?
The InChIKey is ZYIVBLTUSWDWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.CH3BO/c1-6-4-2-3-5;1-2-3/h6H,2-5H2,1H3;1H3.
What are the key properties of methyl(oxo)borane;N'-methylpropane-1,3-diamine?
methyl(oxo)borane;N'-methylpropane-1,3-diamine has a molecular weight of 130.00 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(oxo)borane;N'-methylpropane-1,3-diamine is sourced from PubChem (CID 162253949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).