4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one

C10H17NO — CID 18320053

IUPAC4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one
SMILESCNCC1=CC(=O)CCC1(C)C
InChIInChI=1S/C10H17NO/c1-10(2)5-4-9(12)6-8(10)7-11-3/h6,11H,4-5,7H2,1-3H3
InChIKeyPNVBHAQXQSHUDM-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds2

About 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one

4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one (PubChem CID 18320053) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one
PubChem CID18320053
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one
SMILESCNCC1=CC(=O)CCC1(C)C
InChIInChI=1S/C10H17NO/c1-10(2)5-4-9(12)6-8(10)7-11-3/h6,11H,4-5,7H2,1-3H3
InChIKeyPNVBHAQXQSHUDM-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one
CID 123478477
3-[2-(Dimethylamino)ethyl]-5,5-dimethylcyclo-hex-2-en-1-one hydrochloride
CID 129748147
3-{[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)methyl]amino}propanenitrile
CID 71430585
4,4-Dimethyl-2-(methylaminomethyl)cyclohex-2-en-1-one
CID 18320046
3-[(Dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320057
3-(Aminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320073
4,4-Dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
CID 18320078
3-[(Dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320131
4,4-Dimethyl-2-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
CID 18320155
3-[1-(Ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320203
5-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320221
3-(Diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320222

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one (CID 18320053) is 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one is CNCC1=CC(=O)CCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one?
The InChIKey is PNVBHAQXQSHUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(2)5-4-9(12)6-8(10)7-11-3/h6,11H,4-5,7H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one?
4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 18320053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).