1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone

C20H30N2O — CID 120805459

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
SMILESCC1(CN)CCN(C(=O)CC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C20H30N2O/c1-20(14-21)11-12-22(15-20)19(23)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-6,16,18H,7-15,21H2,1H3
InChIKeyIJQGAYXPUWIIAU-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.55
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone (PubChem CID 120805459) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
PubChem CID120805459
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
SMILESCC1(CN)CCN(C(=O)CC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C20H30N2O/c1-20(14-21)11-12-22(15-20)19(23)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-6,16,18H,7-15,21H2,1H3
InChIKeyIJQGAYXPUWIIAU-UHFFFAOYSA-N
XLogP3.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone 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-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone (CID 120805459) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone is CC1(CN)CCN(C(=O)CC2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone?
The InChIKey is IJQGAYXPUWIIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-20(14-21)11-12-22(15-20)19(23)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-6,16,18H,7-15,21H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone has a molecular weight of 314.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone is sourced from PubChem (CID 120805459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).