3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine

C12H27N3 — CID 63621653

IUPAC3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine
SMILESCCNCCC(C)N1CCN(C)C(C)C1
InChIInChI=1S/C12H27N3/c1-5-13-7-6-11(2)15-9-8-14(4)12(3)10-15/h11-13H,5-10H2,1-4H3
InChIKeyNGKGJCVKSPVQBM-UHFFFAOYSA-N
MW213.37 g/mol
LogP1.01
Rot. Bonds5

About 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine

3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine (PubChem CID 63621653) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine
PubChem CID63621653
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine
SMILESCCNCCC(C)N1CCN(C)C(C)C1
InChIInChI=1S/C12H27N3/c1-5-13-7-6-11(2)15-9-8-14(4)12(3)10-15/h11-13H,5-10H2,1-4H3
InChIKeyNGKGJCVKSPVQBM-UHFFFAOYSA-N
XLogP1.01
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine?
The IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine (CID 63621653) is 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine is CCNCCC(C)N1CCN(C)C(C)C1.
What is the InChIKey of 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine?
The InChIKey is NGKGJCVKSPVQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-5-13-7-6-11(2)15-9-8-14(4)12(3)10-15/h11-13H,5-10H2,1-4H3.
What are the key properties of 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine?
3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine has a molecular weight of 213.37 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperazin-1-yl)-N-ethylbutan-1-amine is sourced from PubChem (CID 63621653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).