1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane

C15H31N3 — CID 142267211

IUPAC1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane
SMILESCC(C)CC1(N2CCNCC2)CCCCN(C)C1
InChIInChI=1S/C15H31N3/c1-14(2)12-15(18-10-7-16-8-11-18)6-4-5-9-17(3)13-15/h14,16H,4-13H2,1-3H3
InChIKeyRPLYUSQSVWHHQY-UHFFFAOYSA-N
MW253.43 g/mol
LogP1.79
Rot. Bonds3

About 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane

1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane (PubChem CID 142267211) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane
PubChem CID142267211
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane
SMILESCC(C)CC1(N2CCNCC2)CCCCN(C)C1
InChIInChI=1S/C15H31N3/c1-14(2)12-15(18-10-7-16-8-11-18)6-4-5-9-17(3)13-15/h14,16H,4-13H2,1-3H3
InChIKeyRPLYUSQSVWHHQY-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane (CID 142267211) is 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane is CC(C)CC1(N2CCNCC2)CCCCN(C)C1.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane?
The InChIKey is RPLYUSQSVWHHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-14(2)12-15(18-10-7-16-8-11-18)6-4-5-9-17(3)13-15/h14,16H,4-13H2,1-3H3.
What are the key properties of 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane?
1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane has a molecular weight of 253.43 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-3-piperazin-1-ylazepane is sourced from PubChem (CID 142267211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).