3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine

C13H28N2O — CID 91522924

IUPAC3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine
SMILESCC(C)NCCC(C)(C)NC1OC1C(C)C
InChIInChI=1S/C13H28N2O/c1-9(2)11-12(16-11)15-13(5,6)7-8-14-10(3)4/h9-12,14-15H,7-8H2,1-6H3
InChIKeyGPGOGFZMZBXKSL-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.12
Rot. Bonds7

About 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine

3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine (PubChem CID 91522924) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine
PubChem CID91522924
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine
SMILESCC(C)NCCC(C)(C)NC1OC1C(C)C
InChIInChI=1S/C13H28N2O/c1-9(2)11-12(16-11)15-13(5,6)7-8-14-10(3)4/h9-12,14-15H,7-8H2,1-6H3
InChIKeyGPGOGFZMZBXKSL-UHFFFAOYSA-N
XLogP2.12
TPSA36.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine (CID 91522924) is 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine is CC(C)NCCC(C)(C)NC1OC1C(C)C.
What is the InChIKey of 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine?
The InChIKey is GPGOGFZMZBXKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-9(2)11-12(16-11)15-13(5,6)7-8-14-10(3)4/h9-12,14-15H,7-8H2,1-6H3.
What are the key properties of 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine?
3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine has a molecular weight of 228.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-propan-2-yl-3-N-(3-propan-2-yloxiran-2-yl)butane-1,3-diamine is sourced from PubChem (CID 91522924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).