3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C11H17NO — CID 54022646

IUPAC3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CCN)=CC1=O
InChIInChI=1S/C11H17NO/c1-8-7-11(2,3)9(4-5-12)6-10(8)13/h6H,1,4-5,7,12H2,2-3H3
InChIKeyKZZHSFBPHMDNOD-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.82
Rot. Bonds2

About 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 54022646) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID54022646
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CCN)=CC1=O
InChIInChI=1S/C11H17NO/c1-8-7-11(2,3)9(4-5-12)6-10(8)13/h6H,1,4-5,7,12H2,2-3H3
InChIKeyKZZHSFBPHMDNOD-UHFFFAOYSA-N
XLogP1.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
CID 174431342
2-(3-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320202
1-[[4-(2-aminoethyl)phenyl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65297333
4,4-dimethyl-2-methylidene-3H-naphthalen-1-one
CID 57081376
3-hydroxy-2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-one
CID 18320262
4,4-dimethyl-6-methylidene-5H-1-benzothiophen-7-one
CID 68982958
4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one
CID 18320279
1-(2-aminoethyl)-2,2,6,6-tetramethylpiperidin-4-one
CID 82505874
(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one
CID 163368977
1-[4-(2-aminoethyl)phenyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 62303702
2,2,5,5-tetramethylcyclohexane-1,4-dione
CID 13390715
1-[6-(3,3-dimethyl-2,5-dimethylidene-6-oxopiperidin-1-yl)hexyl]-3,3-dimethyl-5-methylidenepiperidine-2,6-dione
CID 176590084

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 54022646) is 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C(CCN)=CC1=O.
What is the InChIKey of 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is KZZHSFBPHMDNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8-7-11(2,3)9(4-5-12)6-10(8)13/h6H,1,4-5,7,12H2,2-3H3.
What are the key properties of 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 54022646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).