3-N-methyl-1-phosphorosobutane-2,3-diamine

C5H13N2OP — CID 87989182

IUPAC3-N-methyl-1-phosphorosobutane-2,3-diamine
SMILESCNC(C)C(N)CP=O
InChIInChI=1S/C5H13N2OP/c1-4(7-2)5(6)3-9-8/h4-5,7H,3,6H2,1-2H3
InChIKeyXHMCQOMPEIAKOC-UHFFFAOYSA-N
MW148.15 g/mol
LogP0.21
Rot. Bonds4

About 3-N-methyl-1-phosphorosobutane-2,3-diamine

3-N-methyl-1-phosphorosobutane-2,3-diamine (PubChem CID 87989182) has the molecular formula C5H13N2OP and a molecular weight of 148.15 g/mol. Its IUPAC name is 3-N-methyl-1-phosphorosobutane-2,3-diamine.

Molecular Properties

Compound Name3-N-methyl-1-phosphorosobutane-2,3-diamine
PubChem CID87989182
Molecular FormulaC5H13N2OP
Molecular Weight148.15 g/mol
Exact Mass148.08
IUPAC Name3-N-methyl-1-phosphorosobutane-2,3-diamine
SMILESCNC(C)C(N)CP=O
InChIInChI=1S/C5H13N2OP/c1-4(7-2)5(6)3-9-8/h4-5,7H,3,6H2,1-2H3
InChIKeyXHMCQOMPEIAKOC-UHFFFAOYSA-N
XLogP0.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.15
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-phosphorosobutane-2,3-diamine?
The IUPAC name of 3-N-methyl-1-phosphorosobutane-2,3-diamine (CID 87989182) is 3-N-methyl-1-phosphorosobutane-2,3-diamine.
What is the SMILES notation for 3-N-methyl-1-phosphorosobutane-2,3-diamine?
The canonical SMILES for 3-N-methyl-1-phosphorosobutane-2,3-diamine is CNC(C)C(N)CP=O.
What is the InChIKey of 3-N-methyl-1-phosphorosobutane-2,3-diamine?
The InChIKey is XHMCQOMPEIAKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N2OP/c1-4(7-2)5(6)3-9-8/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 3-N-methyl-1-phosphorosobutane-2,3-diamine?
3-N-methyl-1-phosphorosobutane-2,3-diamine has a molecular weight of 148.15 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-phosphorosobutane-2,3-diamine is sourced from PubChem (CID 87989182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).