5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one

C11H19NO — CID 18320151

IUPAC5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCC(N)C1CC(=O)C=CC1(C)C
InChIInChI=1S/C11H19NO/c1-4-10(12)9-7-8(13)5-6-11(9,2)3/h5-6,9-10H,4,7,12H2,1-3H3
InChIKeyXRWPBBMTAPLZIM-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.90
Rot. Bonds2

About 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one

5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320151) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320151
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCC(N)C1CC(=O)C=CC1(C)C
InChIInChI=1S/C11H19NO/c1-4-10(12)9-7-8(13)5-6-11(9,2)3/h5-6,9-10H,4,7,12H2,1-3H3
InChIKeyXRWPBBMTAPLZIM-UHFFFAOYSA-N
XLogP1.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one (CID 18320151) is 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one is CCC(N)C1CC(=O)C=CC1(C)C.
What is the InChIKey of 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is XRWPBBMTAPLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-10(12)9-7-8(13)5-6-11(9,2)3/h5-6,9-10H,4,7,12H2,1-3H3.
What are the key properties of 5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one?
5-(1-aminopropyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.90, 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-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).