N-(1-deuteriocyclohex-2-en-1-yl)aniline

C12H15N — CID 134966489

IUPACN-(1-deuteriocyclohex-2-en-1-yl)aniline
SMILES[2H]C1(Nc2ccccc2)C=CCCC1
InChIInChI=1S/C12H15N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-5,7-9,12-13H,2,6,10H2/i12D
InChIKeyXXODTFJGVBAOJB-UQBWLURTSA-N
MW174.27 g/mol
LogP3.21
Rot. Bonds2

About N-(1-deuteriocyclohex-2-en-1-yl)aniline

N-(1-deuteriocyclohex-2-en-1-yl)aniline (PubChem CID 134966489) has the molecular formula C12H15N and a molecular weight of 174.27 g/mol. Its IUPAC name is N-(1-deuteriocyclohex-2-en-1-yl)aniline.

Molecular Properties

Compound NameN-(1-deuteriocyclohex-2-en-1-yl)aniline
PubChem CID134966489
Molecular FormulaC12H15N
Molecular Weight174.27 g/mol
Exact Mass174.13
IUPAC NameN-(1-deuteriocyclohex-2-en-1-yl)aniline
SMILES[2H]C1(Nc2ccccc2)C=CCCC1
InChIInChI=1S/C12H15N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-5,7-9,12-13H,2,6,10H2/i12D
InChIKeyXXODTFJGVBAOJB-UQBWLURTSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-deuteriocyclohex-2-en-1-yl)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-(1-deuteriocyclohex-2-en-1-yl)aniline?
The IUPAC name of N-(1-deuteriocyclohex-2-en-1-yl)aniline (CID 134966489) is N-(1-deuteriocyclohex-2-en-1-yl)aniline.
What is the SMILES notation for N-(1-deuteriocyclohex-2-en-1-yl)aniline?
The canonical SMILES for N-(1-deuteriocyclohex-2-en-1-yl)aniline is [2H]C1(Nc2ccccc2)C=CCCC1.
What is the InChIKey of N-(1-deuteriocyclohex-2-en-1-yl)aniline?
The InChIKey is XXODTFJGVBAOJB-UQBWLURTSA-N. The full InChI is InChI=1S/C12H15N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-5,7-9,12-13H,2,6,10H2/i12D.
What are the key properties of N-(1-deuteriocyclohex-2-en-1-yl)aniline?
N-(1-deuteriocyclohex-2-en-1-yl)aniline has a molecular weight of 174.27 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-deuteriocyclohex-2-en-1-yl)aniline is sourced from PubChem (CID 134966489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).