4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one

C12H18N2O — CID 117039743

IUPAC4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one
SMILESCN(Cc1ccc[nH]1)C1CCC(=O)CC1
InChIInChI=1S/C12H18N2O/c1-14(9-10-3-2-8-13-10)11-4-6-12(15)7-5-11/h2-3,8,11,13H,4-7,9H2,1H3
InChIKeyLKJXCBHJAYUKEL-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.96
Rot. Bonds3

About 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one

4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one (PubChem CID 117039743) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one
PubChem CID117039743
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one
SMILESCN(Cc1ccc[nH]1)C1CCC(=O)CC1
InChIInChI=1S/C12H18N2O/c1-14(9-10-3-2-8-13-10)11-4-6-12(15)7-5-11/h2-3,8,11,13H,4-7,9H2,1H3
InChIKeyLKJXCBHJAYUKEL-UHFFFAOYSA-N
XLogP1.96
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one?
The IUPAC name of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one (CID 117039743) is 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one is CN(Cc1ccc[nH]1)C1CCC(=O)CC1.
What is the InChIKey of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one?
The InChIKey is LKJXCBHJAYUKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-14(9-10-3-2-8-13-10)11-4-6-12(15)7-5-11/h2-3,8,11,13H,4-7,9H2,1H3.
What are the key properties of 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one?
4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one has a molecular weight of 206.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(1H-pyrrol-2-ylmethyl)amino]cyclohexan-1-one is sourced from PubChem (CID 117039743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).