3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one

C15H19NO2 — CID 749378

IUPAC3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1NC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C15H19NO2/c1-15(2)9-11(8-12(17)10-15)16-13-6-4-5-7-14(13)18-3/h4-8,16H,9-10H2,1-3H3
InChIKeyPDZCNDFHIMRRJQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.38
Rot. Bonds3

About 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 749378) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID749378
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1NC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C15H19NO2/c1-15(2)9-11(8-12(17)10-15)16-13-6-4-5-7-14(13)18-3/h4-8,16H,9-10H2,1-3H3
InChIKeyPDZCNDFHIMRRJQ-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one
CID 11089930
N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide
CID 135034164
3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
CID 828114
3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
CID 21205174
2-methoxy-N-phenylaniline
CID 10910514
4-(2-methoxyanilino)-7,7-dimethyl-2-(4-methylanilino)-6,8-dihydroquinazolin-5-one
CID 30318253
1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea
CID 3391995
N-(2-methoxyphenyl)-4,4-dimethyl-5H-1,3-thiazol-2-amine
CID 2363426
1-N,3-N-bis(2-methoxyphenyl)benzene-1,3-diamine
CID 19024304
(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 1417385
4-(2,4-dimethylanilino)-2-(2-methoxyanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30321428
4-(3,4-dichloroanilino)-2-(2-methoxyanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30321439

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 749378) is 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one is COc1ccccc1NC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PDZCNDFHIMRRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2)9-11(8-12(17)10-15)16-13-6-4-5-7-14(13)18-3/h4-8,16H,9-10H2,1-3H3.
What are the key properties of 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 245.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 749378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).