5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine

C18H22N2S — CID 79826392

IUPAC5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine
SMILESCC1(C)CC(Cc2nc(-c3ccccc3)cs2)=CC(N)C1
InChIInChI=1S/C18H22N2S/c1-18(2)10-13(8-15(19)11-18)9-17-20-16(12-21-17)14-6-4-3-5-7-14/h3-8,12,15H,9-11,19H2,1-2H3
InChIKeyBSORTIQSRMLNBJ-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.43
Rot. Bonds3

About 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine

5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine (PubChem CID 79826392) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine
PubChem CID79826392
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine
SMILESCC1(C)CC(Cc2nc(-c3ccccc3)cs2)=CC(N)C1
InChIInChI=1S/C18H22N2S/c1-18(2)10-13(8-15(19)11-18)9-17-20-16(12-21-17)14-6-4-3-5-7-14/h3-8,12,15H,9-11,19H2,1-2H3
InChIKeyBSORTIQSRMLNBJ-UHFFFAOYSA-N
XLogP4.43
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-one
CID 79826373
4,4-dimethyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohexan-1-amine
CID 79827658
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
2,2,3,3-tetramethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclopropan-1-amine
CID 79359346
1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohexan-1-amine
CID 62900910
O-[(4-phenyl-1,3-thiazol-2-yl)methyl]hydroxylamine
CID 39241198
4-phenyl-2-(pyridin-2-ylmethyl)-1,3-thiazole
CID 31263387
N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543018
2-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazole
CID 47173323
2-methyl-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 79817621
2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817066
2-cyclopropyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 103700231

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine?
The IUPAC name of 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine (CID 79826392) is 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine?
The canonical SMILES for 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine is CC1(C)CC(Cc2nc(-c3ccccc3)cs2)=CC(N)C1.
What is the InChIKey of 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine?
The InChIKey is BSORTIQSRMLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-18(2)10-13(8-15(19)11-18)9-17-20-16(12-21-17)14-6-4-3-5-7-14/h3-8,12,15H,9-11,19H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine?
5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine has a molecular weight of 298.45 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 79826392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).