2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one

C13H25NO2 — CID 18980501

IUPAC2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one
SMILESCC(C)COC1CCC(=O)C(CN(C)C)C1
InChIInChI=1S/C13H25NO2/c1-10(2)9-16-12-5-6-13(15)11(7-12)8-14(3)4/h10-12H,5-9H2,1-4H3
InChIKeyKABVRNSNTULRKV-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.96
Rot. Bonds5

About 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one

2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one (PubChem CID 18980501) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one
PubChem CID18980501
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one
SMILESCC(C)COC1CCC(=O)C(CN(C)C)C1
InChIInChI=1S/C13H25NO2/c1-10(2)9-16-12-5-6-13(15)11(7-12)8-14(3)4/h10-12H,5-9H2,1-4H3
InChIKeyKABVRNSNTULRKV-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one?
The IUPAC name of 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one (CID 18980501) is 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one is CC(C)COC1CCC(=O)C(CN(C)C)C1.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one?
The InChIKey is KABVRNSNTULRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)9-16-12-5-6-13(15)11(7-12)8-14(3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one?
2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one has a molecular weight of 227.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-(2-methylpropoxy)cyclohexan-1-one is sourced from PubChem (CID 18980501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).