5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C12H19NO — CID 18320233

IUPAC5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1C(N)CC
InChIInChI=1S/C12H19NO/c1-5-9(13)11-8(2)10(14)6-7-12(11,3)4/h6-7,9,11H,2,5,13H2,1,3-4H3
InChIKeyWKDFQXGSBNVKDF-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.06
Rot. Bonds2

About 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320233) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320233
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1C(N)CC
InChIInChI=1S/C12H19NO/c1-5-9(13)11-8(2)10(14)6-7-12(11,3)4/h6-7,9,11H,2,5,13H2,1,3-4H3
InChIKeyWKDFQXGSBNVKDF-UHFFFAOYSA-N
XLogP2.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.06
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 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320233) is 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1C(N)CC.
What is the InChIKey of 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is WKDFQXGSBNVKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-9(13)11-8(2)10(14)6-7-12(11,3)4/h6-7,9,11H,2,5,13H2,1,3-4H3.
What are the key properties of 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminopropyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).