1-[4-(methylaminomethyl)cycloheptyl]propan-1-one

C12H23NO — CID 57034483

IUPAC1-[4-(methylaminomethyl)cycloheptyl]propan-1-one
SMILESCCC(=O)C1CCCC(CNC)CC1
InChIInChI=1S/C12H23NO/c1-3-12(14)11-6-4-5-10(7-8-11)9-13-2/h10-11,13H,3-9H2,1-2H3
InChIKeyXPAPKCINQGDRIF-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one

1-[4-(methylaminomethyl)cycloheptyl]propan-1-one (PubChem CID 57034483) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)cycloheptyl]propan-1-one
PubChem CID57034483
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[4-(methylaminomethyl)cycloheptyl]propan-1-one
SMILESCCC(=O)C1CCCC(CNC)CC1
InChIInChI=1S/C12H23NO/c1-3-12(14)11-6-4-5-10(7-8-11)9-13-2/h10-11,13H,3-9H2,1-2H3
InChIKeyXPAPKCINQGDRIF-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one?
The IUPAC name of 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one (CID 57034483) is 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one.
What is the SMILES notation for 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one?
The canonical SMILES for 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one is CCC(=O)C1CCCC(CNC)CC1.
What is the InChIKey of 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one?
The InChIKey is XPAPKCINQGDRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-12(14)11-6-4-5-10(7-8-11)9-13-2/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one?
1-[4-(methylaminomethyl)cycloheptyl]propan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)cycloheptyl]propan-1-one is sourced from PubChem (CID 57034483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).