[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine

C13H28N4 — CID 65075564

IUPAC[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine
SMILESCN1CCN(C2(CN)CCCN(C)CC2)CC1
InChIInChI=1S/C13H28N4/c1-15-6-3-4-13(12-14,5-7-15)17-10-8-16(2)9-11-17/h3-12,14H2,1-2H3
InChIKeyJUBMIGPAEATWSI-UHFFFAOYSA-N
MW240.39 g/mol
LogP0.05
Rot. Bonds2

About [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine

[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine (PubChem CID 65075564) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine
PubChem CID65075564
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine
SMILESCN1CCN(C2(CN)CCCN(C)CC2)CC1
InChIInChI=1S/C13H28N4/c1-15-6-3-4-13(12-14,5-7-15)17-10-8-16(2)9-11-17/h3-12,14H2,1-2H3
InChIKeyJUBMIGPAEATWSI-UHFFFAOYSA-N
XLogP0.05
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine?
The IUPAC name of [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine (CID 65075564) is [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine.
What is the SMILES notation for [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine?
The canonical SMILES for [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine is CN1CCN(C2(CN)CCCN(C)CC2)CC1.
What is the InChIKey of [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine?
The InChIKey is JUBMIGPAEATWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-15-6-3-4-13(12-14,5-7-15)17-10-8-16(2)9-11-17/h3-12,14H2,1-2H3.
What are the key properties of [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine?
[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine has a molecular weight of 240.39 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine is sourced from PubChem (CID 65075564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).