1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione

C16H22N2O2 — CID 43447586

IUPAC1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione
SMILESCc1ccc(C(N)CN2C(=O)CCCCC2=O)cc1C
InChIInChI=1S/C16H22N2O2/c1-11-7-8-13(9-12(11)2)14(17)10-18-15(19)5-3-4-6-16(18)20/h7-9,14H,3-6,10,17H2,1-2H3
InChIKeyAYLADEKWKXVCQZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.23
Rot. Bonds3

About 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione

1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione (PubChem CID 43447586) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione
PubChem CID43447586
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione
SMILESCc1ccc(C(N)CN2C(=O)CCCCC2=O)cc1C
InChIInChI=1S/C16H22N2O2/c1-11-7-8-13(9-12(11)2)14(17)10-18-15(19)5-3-4-6-16(18)20/h7-9,14H,3-6,10,17H2,1-2H3
InChIKeyAYLADEKWKXVCQZ-UHFFFAOYSA-N
XLogP2.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-2-(3,4-dimethylphenyl)ethyl]-4-propylpyrrolidin-2-one
CID 104511396
1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
CID 18069751
1-[2-amino-2-(3,4-dimethoxyphenyl)ethyl]piperidin-2-one
CID 43212285
3-[2-amino-2-(3,4-dimethylphenyl)ethyl]-6-methylpyrimidin-4-one
CID 61224748
2-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethylphenyl)ethanamine
CID 115864878
2-[2-amino-2-(3,4-dimethylphenyl)ethyl]-5-(dimethylamino)pyridazin-3-one
CID 114394568
1-[2-amino-2-(4-methylphenyl)ethyl]-4-methylpiperidine-2,6-dione
CID 79507026
1-(3,4-dimethylphenyl)-2-pyrazol-1-ylethanamine
CID 16643554
3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine
CID 82021669
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanamine
CID 62886119
1-[2-amino-2-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-one
CID 16790255
2-(4,5-dimethylimidazol-1-yl)-1-(3,4-dimethylphenyl)ethanamine
CID 62350731

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione (CID 43447586) is 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione is Cc1ccc(C(N)CN2C(=O)CCCCC2=O)cc1C.
What is the InChIKey of 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione?
The InChIKey is AYLADEKWKXVCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-7-8-13(9-12(11)2)14(17)10-18-15(19)5-3-4-6-16(18)20/h7-9,14H,3-6,10,17H2,1-2H3.
What are the key properties of 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione?
1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione has a molecular weight of 274.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione is sourced from PubChem (CID 43447586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).