N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline

C16H23N — CID 7007154

IUPACN-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline
SMILESCC1=C[C@H](C)[C@H](CNc2ccccc2)[C@H](C)C1
InChIInChI=1S/C16H23N/c1-12-9-13(2)16(14(3)10-12)11-17-15-7-5-4-6-8-15/h4-9,13-14,16-17H,10-11H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeySMWWVQKQXJKMRK-LZWOXQAQSA-N
MW229.37 g/mol
LogP4.34
Rot. Bonds3

About N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline

N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline (PubChem CID 7007154) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline
PubChem CID7007154
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC NameN-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline
SMILESCC1=C[C@H](C)[C@H](CNc2ccccc2)[C@H](C)C1
InChIInChI=1S/C16H23N/c1-12-9-13(2)16(14(3)10-12)11-17-15-7-5-4-6-8-15/h4-9,13-14,16-17H,10-11H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeySMWWVQKQXJKMRK-LZWOXQAQSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline 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 N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline?
The IUPAC name of N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline (CID 7007154) is N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline.
What is the SMILES notation for N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline?
The canonical SMILES for N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline is CC1=C[C@H](C)[C@H](CNc2ccccc2)[C@H](C)C1.
What is the InChIKey of N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline?
The InChIKey is SMWWVQKQXJKMRK-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H23N/c1-12-9-13(2)16(14(3)10-12)11-17-15-7-5-4-6-8-15/h4-9,13-14,16-17H,10-11H2,1-3H3/t13-,14+,16-/m0/s1.
What are the key properties of N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline?
N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline has a molecular weight of 229.37 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]aniline is sourced from PubChem (CID 7007154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).