3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one

C16H25NO — CID 116613243

IUPAC3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one
SMILESCCCC(C)CC(=O)c1ccccc1CCNC
InChIInChI=1S/C16H25NO/c1-4-7-13(2)12-16(18)15-9-6-5-8-14(15)10-11-17-3/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3
InChIKeyPWZCGOSRNYNXJZ-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.46
Rot. Bonds8

About 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one

3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one (PubChem CID 116613243) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one
PubChem CID116613243
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one
SMILESCCCC(C)CC(=O)c1ccccc1CCNC
InChIInChI=1S/C16H25NO/c1-4-7-13(2)12-16(18)15-9-6-5-8-14(15)10-11-17-3/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3
InChIKeyPWZCGOSRNYNXJZ-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613183
2-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613172
1-(2-iodophenyl)-3-methylhexan-1-one
CID 114968780
2-[2-(methylamino)ethyl]benzamide
CID 69094527
N,N-diethyl-2-[2-(methylamino)ethyl]benzamide
CID 104547231
1-[2-[2-(methylamino)ethyl]phenyl]but-3-yn-1-one
CID 116613135
2-[2-(methylamino)ethyl]benzohydrazide
CID 104547939
2-(2-chlorophenyl)-1-[2-[2-(methylamino)ethyl]phenyl]ethanone
CID 116613287
2-methylpropyl 2-[2-(methylamino)ethyl]benzoate
CID 104548518
4-methoxy-2-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613237
2,2-dimethyl-1-[2-[2-(methylamino)ethyl]phenyl]propan-1-one
CID 116613271
2-[methyl-[2-[2-(methylamino)ethyl]benzoyl]amino]propanoic acid
CID 104547839

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one?
The IUPAC name of 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one (CID 116613243) is 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one.
What is the SMILES notation for 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one?
The canonical SMILES for 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one is CCCC(C)CC(=O)c1ccccc1CCNC.
What is the InChIKey of 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one?
The InChIKey is PWZCGOSRNYNXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-7-13(2)12-16(18)15-9-6-5-8-14(15)10-11-17-3/h5-6,8-9,13,17H,4,7,10-12H2,1-3H3.
What are the key properties of 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one?
3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-(methylamino)ethyl]phenyl]hexan-1-one is sourced from PubChem (CID 116613243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).