4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide

C12H21N3O — CID 102628656

IUPAC4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCC#N)C1(C)C
InChIInChI=1S/C12H21N3O/c1-8-10(14)5-4-9(12(8,2)3)11(16)15-7-6-13/h8-10H,4-5,7,14H2,1-3H3,(H,15,16)
InChIKeyROFDHNAGRWCCOP-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.03
Rot. Bonds2

About 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide

4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide (PubChem CID 102628656) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide
PubChem CID102628656
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCC#N)C1(C)C
InChIInChI=1S/C12H21N3O/c1-8-10(14)5-4-9(12(8,2)3)11(16)15-7-6-13/h8-10H,4-5,7,14H2,1-3H3,(H,15,16)
InChIKeyROFDHNAGRWCCOP-UHFFFAOYSA-N
XLogP1.03
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628781
4-amino-N-methoxy-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628940
4-amino-N-(2-hydroxy-2-methylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628945
4-amino-2,2,3-trimethyl-N-pentylcyclohexane-1-carboxamide
CID 102628205
4-amino-N-[2-(dimethylamino)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628173
4-amino-N-(2-ethoxypropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102629235
4-amino-N-(3-hydroxy-2,2-dimethylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102629114
4-amino-N-(5-amino-5-oxopentyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 106236108
4-amino-2,2,3-trimethyl-N-(2-methylcyclopropyl)cyclohexane-1-carboxamide
CID 102628769
3-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 102628994
4-amino-N-(2-cyclohexylethyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628489
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102629015

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide (CID 102628656) is 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide is CC1C(N)CCC(C(=O)NCC#N)C1(C)C.
What is the InChIKey of 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is ROFDHNAGRWCCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-8-10(14)5-4-9(12(8,2)3)11(16)15-7-6-13/h8-10H,4-5,7,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(cyanomethyl)-2,2,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 102628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).