3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C13H21NO — CID 18320203

IUPAC3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(C(C)NCC)=CC1=O
InChIInChI=1S/C13H21NO/c1-6-14-10(3)11-7-12(15)9(2)8-13(11,4)5/h7,10,14H,2,6,8H2,1,3-5H3
InChIKeyQFICGDQFJJPOGS-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.47
Rot. Bonds3

About 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320203) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320203
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(C(C)NCC)=CC1=O
InChIInChI=1S/C13H21NO/c1-6-14-10(3)11-7-12(15)9(2)8-13(11,4)5/h7,10,14H,2,6,8H2,1,3-5H3
InChIKeyQFICGDQFJJPOGS-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320203) is 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C(C(C)NCC)=CC1=O.
What is the InChIKey of 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is QFICGDQFJJPOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-6-14-10(3)11-7-12(15)9(2)8-13(11,4)5/h7,10,14H,2,6,8H2,1,3-5H3.
What are the key properties of 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(ethylamino)ethyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).