1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one

C12H17NO — CID 10954373

IUPAC1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)C1=CC=CC=CC1
InChIInChI=1S/C12H17NO/c1-13(2)10-9-12(14)11-7-5-3-4-6-8-11/h3-7H,8-10H2,1-2H3
InChIKeyMMDKYKRQLRLGQO-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.95
Rot. Bonds4

About 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one

1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one (PubChem CID 10954373) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one
PubChem CID10954373
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)C1=CC=CC=CC1
InChIInChI=1S/C12H17NO/c1-13(2)10-9-12(14)11-7-5-3-4-6-8-11/h3-7H,8-10H2,1-2H3
InChIKeyMMDKYKRQLRLGQO-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one (CID 10954373) is 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)C1=CC=CC=CC1.
What is the InChIKey of 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one?
The InChIKey is MMDKYKRQLRLGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-13(2)10-9-12(14)11-7-5-3-4-6-8-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one?
1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one has a molecular weight of 191.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 10954373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).