1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one

C16H25NO — CID 116553874

IUPAC1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C16H25NO/c1-4-6-7-13(5-2)11-16(18)14-8-9-15(17)12(3)10-14/h8-10,13H,4-7,11,17H2,1-3H3
InChIKeyWSIBPUNEBCVSGA-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.37
Rot. Bonds7

About 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one

1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one (PubChem CID 116553874) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
PubChem CID116553874
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C16H25NO/c1-4-6-7-13(5-2)11-16(18)14-8-9-15(17)12(3)10-14/h8-10,13H,4-7,11,17H2,1-3H3
InChIKeyWSIBPUNEBCVSGA-UHFFFAOYSA-N
XLogP4.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
CID 115565957
1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
CID 116597033
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylheptan-1-one
CID 114963747
1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone
CID 43800419
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
4-N-(2-ethylhexyl)-2-methylbenzene-1,4-diamine
CID 107819815
4-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81182649
N-(5-amino-2-methylphenyl)-3-ethylheptanamide;hydrochloride
CID 120568529
4-amino-N,N-dibutyl-3-methylbenzamide
CID 28982328
3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
4-amino-3-methyl-N-octylbenzamide
CID 115565914

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one?
The IUPAC name of 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one (CID 116553874) is 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one?
The InChIKey is WSIBPUNEBCVSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-6-7-13(5-2)11-16(18)14-8-9-15(17)12(3)10-14/h8-10,13H,4-7,11,17H2,1-3H3.
What are the key properties of 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one?
1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one has a molecular weight of 247.38 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one is sourced from PubChem (CID 116553874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).