N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine

C17H31N3 — CID 61239677

IUPACN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCC(C)C(CNC1CC2CC=CC21)N1CCN(C)CC1
InChIInChI=1S/C17H31N3/c1-13(2)17(20-9-7-19(3)8-10-20)12-18-16-11-14-5-4-6-15(14)16/h4,6,13-18H,5,7-12H2,1-3H3
InChIKeyQXRFPDKSRKKAIA-UHFFFAOYSA-N
MW277.46 g/mol
LogP1.81
Rot. Bonds5

About N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine

N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 61239677) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID61239677
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCC(C)C(CNC1CC2CC=CC21)N1CCN(C)CC1
InChIInChI=1S/C17H31N3/c1-13(2)17(20-9-7-19(3)8-10-20)12-18-16-11-14-5-4-6-15(14)16/h4,6,13-18H,5,7-12H2,1-3H3
InChIKeyQXRFPDKSRKKAIA-UHFFFAOYSA-N
XLogP1.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 61239677) is N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine is CC(C)C(CNC1CC2CC=CC21)N1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is QXRFPDKSRKKAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-13(2)17(20-9-7-19(3)8-10-20)12-18-16-11-14-5-4-6-15(14)16/h4,6,13-18H,5,7-12H2,1-3H3.
What are the key properties of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 277.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 61239677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).