7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one

C18H29NO — CID 143874769

IUPAC7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one
SMILESCNC(CCCc1cc(C)cc(C)c1)C(=O)C(C)(C)C
InChIInChI=1S/C18H29NO/c1-13-10-14(2)12-15(11-13)8-7-9-16(19-6)17(20)18(3,4)5/h10-12,16,19H,7-9H2,1-6H3
InChIKeyORGRPZQUGDFBLL-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.83
Rot. Bonds6

About 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one

7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one (PubChem CID 143874769) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one.

Molecular Properties

Compound Name7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one
PubChem CID143874769
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one
SMILESCNC(CCCc1cc(C)cc(C)c1)C(=O)C(C)(C)C
InChIInChI=1S/C18H29NO/c1-13-10-14(2)12-15(11-13)8-7-9-16(19-6)17(20)18(3,4)5/h10-12,16,19H,7-9H2,1-6H3
InChIKeyORGRPZQUGDFBLL-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-tert-butyl-5-methylphenyl)butanoic acid
CID 56976485
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
3-(3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 54776136
1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 22558548
1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586729
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid
CID 170109977
5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
CID 104681094
7-(3,5-dimethylphenyl)-5-methylheptanoic acid
CID 174699459
2-[(2S)-5-[3-methyl-5-(trifluoromethyl)phenyl]pentan-2-yl]guanidine
CID 90212741
4-(3,5-dimethylphenyl)-1-methoxy-N-methylbutan-2-amine
CID 62320365
bromo-[3-(3,5-dimethylphenyl)propyl]phosphane
CID 168765267

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one?
The IUPAC name of 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one (CID 143874769) is 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one.
What is the SMILES notation for 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one?
The canonical SMILES for 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one is CNC(CCCc1cc(C)cc(C)c1)C(=O)C(C)(C)C.
What is the InChIKey of 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one?
The InChIKey is ORGRPZQUGDFBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-13-10-14(2)12-15(11-13)8-7-9-16(19-6)17(20)18(3,4)5/h10-12,16,19H,7-9H2,1-6H3.
What are the key properties of 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one?
7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one has a molecular weight of 275.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylphenyl)-2,2-dimethyl-4-(methylamino)heptan-3-one is sourced from PubChem (CID 143874769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).