1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone

C15H22N2O — CID 104528853

IUPAC1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC(C)CC2)cc1N
InChIInChI=1S/C15H22N2O/c1-11-4-3-8-17(9-7-11)13-5-6-14(12(2)18)15(16)10-13/h5-6,10-11H,3-4,7-9,16H2,1-2H3
InChIKeyDNLKIXSIRAOMID-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.10
Rot. Bonds2

About 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone

1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone (PubChem CID 104528853) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
PubChem CID104528853
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC(C)CC2)cc1N
InChIInChI=1S/C15H22N2O/c1-11-4-3-8-17(9-7-11)13-5-6-14(12(2)18)15(16)10-13/h5-6,10-11H,3-4,7-9,16H2,1-2H3
InChIKeyDNLKIXSIRAOMID-UHFFFAOYSA-N
XLogP3.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 104528170
1-[2-amino-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 113423185
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
1-[2-amino-4-(3,5-dimethylpiperidin-1-yl)phenyl]ethanone
CID 113423171
1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 104529165
1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone
CID 69195971
1-(2-amino-4-morpholin-4-ylphenyl)ethanone;dihydrochloride
CID 70180295
1-[2-amino-4-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 104528611
1-[2-amino-4-(2-methylmorpholin-4-yl)phenyl]ethanone
CID 104528165
1-[2-amino-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanone
CID 104528687
1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 104529017
2-fluoro-5-(4-methylpiperidin-1-yl)aniline
CID 79678383

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone (CID 104528853) is 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCCC(C)CC2)cc1N.
What is the InChIKey of 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone?
The InChIKey is DNLKIXSIRAOMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-4-3-8-17(9-7-11)13-5-6-14(12(2)18)15(16)10-13/h5-6,10-11H,3-4,7-9,16H2,1-2H3.
What are the key properties of 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone?
1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone has a molecular weight of 246.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone is sourced from PubChem (CID 104528853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).