4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one

C14H17Cl2NO — CID 58954858

IUPAC4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one
SMILESCNCC1(c2ccc(Cl)c(Cl)c2)CCC(=O)CC1
InChIInChI=1S/C14H17Cl2NO/c1-17-9-14(6-4-11(18)5-7-14)10-2-3-12(15)13(16)8-10/h2-3,8,17H,4-7,9H2,1H3
InChIKeyLZZNUDOSSRLVSO-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.59
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one

4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one (PubChem CID 58954858) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one
PubChem CID58954858
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one
SMILESCNCC1(c2ccc(Cl)c(Cl)c2)CCC(=O)CC1
InChIInChI=1S/C14H17Cl2NO/c1-17-9-14(6-4-11(18)5-7-14)10-2-3-12(15)13(16)8-10/h2-3,8,17H,4-7,9H2,1H3
InChIKeyLZZNUDOSSRLVSO-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone
CID 46855642
1-(1-(3,4-Dichlorophenyl)cyclohexyl)-n-methylmethanamine
CID 51346818
N-((1-(3,4-dichlorophenyl)cyclohexyl)methyl)ethanamine
CID 53322397
1-(1-(3,4-dichlorophenyl)cyclohexyl)-N-methylethanamine
CID 53323814
1-(3,4-Dichlorophenyl)-1-piperidin-4-ylpropan-2-one;hydrochloride
CID 71727886
1-(3,4-Dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
CID 71727888
1-(3,4-Dichlorophenyl)-1-piperidin-4-ylpentan-2-one;hydrochloride
CID 71727890
cis-(1R,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)-N,N-diethylcyclopropane-1-carboxamide;hydrochloride
CID 49797281
cis-(1S,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)-N,N-diethylcyclopropane-1-carboxamide;hydrochloride
CID 49797289
4-(3,4-dichlorophenyl)-2-oxo-N-(2-phenylethyl)butanamide
CID 156009848
1-[1-(3,4-dichlorophenyl)cyclohexyl]-N-methylmethanamine;hydrochloride
CID 51346817
1-(1-(3,4-dichlorophenyl)cyclohexyl)-N-methylethanamine hydrochloride
CID 53323813

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one (CID 58954858) is 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one is CNCC1(c2ccc(Cl)c(Cl)c2)CCC(=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one?
The InChIKey is LZZNUDOSSRLVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-17-9-14(6-4-11(18)5-7-14)10-2-3-12(15)13(16)8-10/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one?
4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one has a molecular weight of 286.20 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one is sourced from PubChem (CID 58954858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).