3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline

C20H34N2 — CID 21356011

IUPAC3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
SMILESCCCCCCN1CC[C@](C)(c2cccc(NC)c2)[C@@H](C)C1
InChIInChI=1S/C20H34N2/c1-5-6-7-8-13-22-14-12-20(3,17(2)16-22)18-10-9-11-19(15-18)21-4/h9-11,15,17,21H,5-8,12-14,16H2,1-4H3/t17-,20-/m0/s1
InChIKeyBXYIIIJFWWVCKL-PXNSSMCTSA-N
MW302.51 g/mol
LogP4.91
Rot. Bonds7

About 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline

3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline (PubChem CID 21356011) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline.

Molecular Properties

Compound Name3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
PubChem CID21356011
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
SMILESCCCCCCN1CC[C@](C)(c2cccc(NC)c2)[C@@H](C)C1
InChIInChI=1S/C20H34N2/c1-5-6-7-8-13-22-14-12-20(3,17(2)16-22)18-10-9-11-19(15-18)21-4/h9-11,15,17,21H,5-8,12-14,16H2,1-4H3/t17-,20-/m0/s1
InChIKeyBXYIIIJFWWVCKL-PXNSSMCTSA-N
XLogP4.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline 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 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline?
The IUPAC name of 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline (CID 21356011) is 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline.
What is the SMILES notation for 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline?
The canonical SMILES for 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline is CCCCCCN1CC[C@](C)(c2cccc(NC)c2)[C@@H](C)C1.
What is the InChIKey of 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline?
The InChIKey is BXYIIIJFWWVCKL-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H34N2/c1-5-6-7-8-13-22-14-12-20(3,17(2)16-22)18-10-9-11-19(15-18)21-4/h9-11,15,17,21H,5-8,12-14,16H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline?
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline has a molecular weight of 302.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline is sourced from PubChem (CID 21356011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).