1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone

C13H20N2O — CID 98014245

IUPAC1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone
SMILESCCCCNCC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H20N2O/c1-3-4-7-15-9-13(16)11-6-5-10(2)12(14)8-11/h5-6,8,15H,3-4,7,9,14H2,1-2H3
InChIKeyAYLMRXIALIZIIT-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.15
Rot. Bonds6

About 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone

1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone (PubChem CID 98014245) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone
PubChem CID98014245
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone
SMILESCCCCNCC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H20N2O/c1-3-4-7-15-9-13(16)11-6-5-10(2)12(14)8-11/h5-6,8,15H,3-4,7,9,14H2,1-2H3
InChIKeyAYLMRXIALIZIIT-UHFFFAOYSA-N
XLogP2.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methoxyphenyl)-2-(pentylamino)ethanone
CID 82258331
2-(butylamino)-1-(2,4-dimethylphenyl)ethanone
CID 82101652
2-(hexylamino)-1-(4-methylphenyl)ethanone
CID 82101213
2-(butylamino)-1-(4-propan-2-ylphenyl)ethanone
CID 82101344
1-(3-amino-4-methylphenyl)-2-(2-methylanilino)ethanone
CID 82482003
2-(hexylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82101388
1-(3-amino-4-ethoxyphenyl)-2-(3-ethoxypropylamino)ethanone
CID 82258588
1-(3,4-dimethylphenyl)-2-(ethylamino)ethanone
CID 82101255
1-(3-amino-4-ethoxyphenyl)-2-[3-(diethylamino)propylamino]ethanone
CID 95410820
1-(4-chlorophenyl)-2-(hexylamino)ethanone
CID 82101441
1-(2,3-dihydro-1H-indol-5-yl)-2-(pentylamino)ethanone
CID 82102357
1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one
CID 98014784

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone?
The IUPAC name of 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone (CID 98014245) is 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone is CCCCNCC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone?
The InChIKey is AYLMRXIALIZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-4-7-15-9-13(16)11-6-5-10(2)12(14)8-11/h5-6,8,15H,3-4,7,9,14H2,1-2H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone?
1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone has a molecular weight of 220.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-2-(butylamino)ethanone is sourced from PubChem (CID 98014245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).