2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine

C21H40N2 — CID 139418261

IUPAC2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine
SMILESCC1CC=C(C(CCCNC2C(C)NC(C)C2C)C(C)C)CC1
InChIInChI=1S/C21H40N2/c1-14(2)20(19-11-9-15(3)10-12-19)8-7-13-22-21-16(4)17(5)23-18(21)6/h11,14-18,20-23H,7-10,12-13H2,1-6H3
InChIKeyCNHKTDOMHPMOJI-UHFFFAOYSA-N
MW320.57 g/mol
LogP4.76
Rot. Bonds7

About 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine

2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine (PubChem CID 139418261) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine
PubChem CID139418261
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine
SMILESCC1CC=C(C(CCCNC2C(C)NC(C)C2C)C(C)C)CC1
InChIInChI=1S/C21H40N2/c1-14(2)20(19-11-9-15(3)10-12-19)8-7-13-22-21-16(4)17(5)23-18(21)6/h11,14-18,20-23H,7-10,12-13H2,1-6H3
InChIKeyCNHKTDOMHPMOJI-UHFFFAOYSA-N
XLogP4.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine 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 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine?
The IUPAC name of 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine (CID 139418261) is 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine.
What is the SMILES notation for 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine?
The canonical SMILES for 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine is CC1CC=C(C(CCCNC2C(C)NC(C)C2C)C(C)C)CC1.
What is the InChIKey of 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine?
The InChIKey is CNHKTDOMHPMOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-14(2)20(19-11-9-15(3)10-12-19)8-7-13-22-21-16(4)17(5)23-18(21)6/h11,14-18,20-23H,7-10,12-13H2,1-6H3.
What are the key properties of 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine?
2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine has a molecular weight of 320.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-[5-methyl-4-(4-methylcyclohexen-1-yl)hexyl]pyrrolidin-3-amine is sourced from PubChem (CID 139418261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).