1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine

C21H35N3 — CID 171657633

IUPAC1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine
SMILESC=C(N)c1ccc(N2CCN(CC(CCC)CCC)CC2)cc1C
InChIInChI=1S/C21H35N3/c1-5-7-19(8-6-2)16-23-11-13-24(14-12-23)20-9-10-21(18(4)22)17(3)15-20/h9-10,15,19H,4-8,11-14,16,22H2,1-3H3
InChIKeyPJSXORSNDXSCML-UHFFFAOYSA-N
MW329.53 g/mol
LogP4.26
Rot. Bonds8

About 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine

1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine (PubChem CID 171657633) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine.

Molecular Properties

Compound Name1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine
PubChem CID171657633
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine
SMILESC=C(N)c1ccc(N2CCN(CC(CCC)CCC)CC2)cc1C
InChIInChI=1S/C21H35N3/c1-5-7-19(8-6-2)16-23-11-13-24(14-12-23)20-9-10-21(18(4)22)17(3)15-20/h9-10,15,19H,4-8,11-14,16,22H2,1-3H3
InChIKeyPJSXORSNDXSCML-UHFFFAOYSA-N
XLogP4.26
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine?
The IUPAC name of 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine (CID 171657633) is 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine.
What is the SMILES notation for 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine?
The canonical SMILES for 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine is C=C(N)c1ccc(N2CCN(CC(CCC)CCC)CC2)cc1C.
What is the InChIKey of 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine?
The InChIKey is PJSXORSNDXSCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3/c1-5-7-19(8-6-2)16-23-11-13-24(14-12-23)20-9-10-21(18(4)22)17(3)15-20/h9-10,15,19H,4-8,11-14,16,22H2,1-3H3.
What are the key properties of 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine?
1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine has a molecular weight of 329.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[4-(2-propylpentyl)piperazin-1-yl]phenyl]ethenamine is sourced from PubChem (CID 171657633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).