2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine

C12H25N3 — CID 62558172

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(C)N1CCCN(C)CC1
InChIInChI=1S/C12H25N3/c1-4-6-13-11-12(2)15-8-5-7-14(3)9-10-15/h4,12-13H,1,5-11H2,2-3H3
InChIKeyXPIXJTDGPPKNLJ-UHFFFAOYSA-N
MW211.35 g/mol
LogP0.79
Rot. Bonds5

About 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine

2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine (PubChem CID 62558172) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine
PubChem CID62558172
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(C)N1CCCN(C)CC1
InChIInChI=1S/C12H25N3/c1-4-6-13-11-12(2)15-8-5-7-14(3)9-10-15/h4,12-13H,1,5-11H2,2-3H3
InChIKeyXPIXJTDGPPKNLJ-UHFFFAOYSA-N
XLogP0.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine (CID 62558172) is 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine is C=CCNCC(C)N1CCCN(C)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine?
The InChIKey is XPIXJTDGPPKNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-4-6-13-11-12(2)15-8-5-7-14(3)9-10-15/h4,12-13H,1,5-11H2,2-3H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine?
2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 62558172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).