3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one

C16H25NO — CID 116606467

IUPAC3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
SMILESCC(C)Cc1cccc(C(=O)CC(N)C(C)C)c1
InChIInChI=1S/C16H25NO/c1-11(2)8-13-6-5-7-14(9-13)16(18)10-15(17)12(3)4/h5-7,9,11-12,15H,8,10,17H2,1-4H3
InChIKeyURDFMOQXIOKPKD-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.44
Rot. Bonds6

About 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one

3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one (PubChem CID 116606467) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
PubChem CID116606467
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
SMILESCC(C)Cc1cccc(C(=O)CC(N)C(C)C)c1
InChIInChI=1S/C16H25NO/c1-11(2)8-13-6-5-7-14(9-13)16(18)10-15(17)12(3)4/h5-7,9,11-12,15H,8,10,17H2,1-4H3
InChIKeyURDFMOQXIOKPKD-UHFFFAOYSA-N
XLogP3.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)benzamide
CID 23130390
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
CID 115812316
1-[3-(2-methylpropyl)phenyl]hexan-1-one
CID 115812383
3-methoxy-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 116543141
2-(2,6-dichlorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543159
2-(2-methoxyphenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543131
2-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylethanone
CID 116551357
2-(2-fluorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543144
(2R)-2-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylethanone
CID 104891234
3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380
2-(2-fluorophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543307

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one?
The IUPAC name of 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one (CID 116606467) is 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one.
What is the SMILES notation for 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one?
The canonical SMILES for 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one is CC(C)Cc1cccc(C(=O)CC(N)C(C)C)c1.
What is the InChIKey of 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one?
The InChIKey is URDFMOQXIOKPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11(2)8-13-6-5-7-14(9-13)16(18)10-15(17)12(3)4/h5-7,9,11-12,15H,8,10,17H2,1-4H3.
What are the key properties of 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one?
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one is sourced from PubChem (CID 116606467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).