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

C11H17NO — CID 68982156

IUPAC2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C(C)N)C1=O
InChIInChI=1S/C11H17NO/c1-7-5-11(3,4)6-9(8(2)12)10(7)13/h6,8H,1,5,12H2,2-4H3
InChIKeyGRVVQHSYQPHJGH-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.82
Rot. Bonds1

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

2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 68982156) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID68982156
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C(C)N)C1=O
InChIInChI=1S/C11H17NO/c1-7-5-11(3,4)6-9(8(2)12)10(7)13/h6,8H,1,5,12H2,2-4H3
InChIKeyGRVVQHSYQPHJGH-UHFFFAOYSA-N
XLogP1.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 68982156) is 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C=C(C(C)N)C1=O.
What is the InChIKey of 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is GRVVQHSYQPHJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-7-5-11(3,4)6-9(8(2)12)10(7)13/h6,8H,1,5,12H2,2-4H3.
What are the key properties of 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 68982156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).