3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine

C13H29N3O — CID 82892100

IUPAC3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COCCN1CCN(C)CC1
InChIInChI=1S/C13H29N3O/c1-4-13(14,5-2)12-17-11-10-16-8-6-15(3)7-9-16/h4-12,14H2,1-3H3
InChIKeyDTRWQJXBCKHQIB-UHFFFAOYSA-N
MW243.39 g/mol
LogP0.77
Rot. Bonds7

About 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine

3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine (PubChem CID 82892100) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine
PubChem CID82892100
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COCCN1CCN(C)CC1
InChIInChI=1S/C13H29N3O/c1-4-13(14,5-2)12-17-11-10-16-8-6-15(3)7-9-16/h4-12,14H2,1-3H3
InChIKeyDTRWQJXBCKHQIB-UHFFFAOYSA-N
XLogP0.77
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine (CID 82892100) is 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine is CCC(N)(CC)COCCN1CCN(C)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine?
The InChIKey is DTRWQJXBCKHQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-4-13(14,5-2)12-17-11-10-16-8-6-15(3)7-9-16/h4-12,14H2,1-3H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine?
3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine has a molecular weight of 243.39 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine is sourced from PubChem (CID 82892100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).