4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one

C17H25NO — CID 115240190

IUPAC4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one
SMILESCc1ccc(CN(C)CC2CCC(=O)CC2)cc1C
InChIInChI=1S/C17H25NO/c1-13-4-5-16(10-14(13)2)12-18(3)11-15-6-8-17(19)9-7-15/h4-5,10,15H,6-9,11-12H2,1-3H3
InChIKeyNLOJNYDJNBFNME-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.49
Rot. Bonds4

About 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one

4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one (PubChem CID 115240190) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one
PubChem CID115240190
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one
SMILESCc1ccc(CN(C)CC2CCC(=O)CC2)cc1C
InChIInChI=1S/C17H25NO/c1-13-4-5-16(10-14(13)2)12-18(3)11-15-6-8-17(19)9-7-15/h4-5,10,15H,6-9,11-12H2,1-3H3
InChIKeyNLOJNYDJNBFNME-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120330
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 115240195
4-[[methyl(2-phenylethyl)amino]methyl]cyclohexan-1-one
CID 115240273
4-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclohexan-1-one
CID 115240285
N-[(3,4-dimethylphenyl)methyl]-N-methyl-1-(4-methylpiperazin-2-yl)methanamine
CID 115238706
4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one
CID 115240070
[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]methanol
CID 112631198
N-[(3,4-dimethylphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715630
1-(azetidin-3-yl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)-N-methylmethanamine
CID 115207637
1-cyclobutyl-N-methyl-N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)methanamine
CID 62861548
2-methyl-4-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]aniline
CID 63860369
4-[(4-fluoro-N-methylanilino)methyl]cyclohexan-1-one
CID 115240065

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one?
The IUPAC name of 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one (CID 115240190) is 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one is Cc1ccc(CN(C)CC2CCC(=O)CC2)cc1C.
What is the InChIKey of 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one?
The InChIKey is NLOJNYDJNBFNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13-4-5-16(10-14(13)2)12-18(3)11-15-6-8-17(19)9-7-15/h4-5,10,15H,6-9,11-12H2,1-3H3.
What are the key properties of 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one?
4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclohexan-1-one is sourced from PubChem (CID 115240190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).