4-(4-amino-3-ethylphenyl)butan-2-one;ethane

C14H23NO — CID 143247195

IUPAC4-(4-amino-3-ethylphenyl)butan-2-one;ethane
SMILESCC.CCc1cc(CCC(C)=O)ccc1N
InChIInChI=1S/C12H17NO.C2H6/c1-3-11-8-10(5-4-9(2)14)6-7-12(11)13;1-2/h6-8H,3-5,13H2,1-2H3;1-2H3
InChIKeyADGIDWAZUQSZCE-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.38
Rot. Bonds4

About 4-(4-amino-3-ethylphenyl)butan-2-one;ethane

4-(4-amino-3-ethylphenyl)butan-2-one;ethane (PubChem CID 143247195) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 4-(4-amino-3-ethylphenyl)butan-2-one;ethane.

Molecular Properties

Compound Name4-(4-amino-3-ethylphenyl)butan-2-one;ethane
PubChem CID143247195
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name4-(4-amino-3-ethylphenyl)butan-2-one;ethane
SMILESCC.CCc1cc(CCC(C)=O)ccc1N
InChIInChI=1S/C12H17NO.C2H6/c1-3-11-8-10(5-4-9(2)14)6-7-12(11)13;1-2/h6-8H,3-5,13H2,1-2H3;1-2H3
InChIKeyADGIDWAZUQSZCE-UHFFFAOYSA-N
XLogP3.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.38
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

4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
2-[4-amino-3-(2-oxopropyl)phenyl]acetic acid
CID 118811989
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
2-[(2-amino-5-propylphenyl)methyl]-4-propylaniline
CID 139888848
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
4-(3-hydroxy-4-methylphenyl)butan-2-one
CID 83695947
4-[(4-amino-3-ethylphenyl)methyl]-2-methylaniline
CID 22061774
ethane;4-[3-(hydroxyamino)-4-methylphenyl]butan-2-one
CID 143272325
2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 156747028
4-(3-iodo-4-methylphenyl)butan-2-one
CID 130470899
4-[3-propyl-4-[1-(4-propylphenyl)propan-2-yl]phenyl]butan-2-one
CID 142130444

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-ethylphenyl)butan-2-one;ethane?
The IUPAC name of 4-(4-amino-3-ethylphenyl)butan-2-one;ethane (CID 143247195) is 4-(4-amino-3-ethylphenyl)butan-2-one;ethane.
What is the SMILES notation for 4-(4-amino-3-ethylphenyl)butan-2-one;ethane?
The canonical SMILES for 4-(4-amino-3-ethylphenyl)butan-2-one;ethane is CC.CCc1cc(CCC(C)=O)ccc1N.
What is the InChIKey of 4-(4-amino-3-ethylphenyl)butan-2-one;ethane?
The InChIKey is ADGIDWAZUQSZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C2H6/c1-3-11-8-10(5-4-9(2)14)6-7-12(11)13;1-2/h6-8H,3-5,13H2,1-2H3;1-2H3.
What are the key properties of 4-(4-amino-3-ethylphenyl)butan-2-one;ethane?
4-(4-amino-3-ethylphenyl)butan-2-one;ethane has a molecular weight of 221.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-ethylphenyl)butan-2-one;ethane is sourced from PubChem (CID 143247195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).