1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione

C12H20N2O2 — CID 65481929

IUPAC1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione
SMILESNCCC1(CN2C(=O)CCCCC2=O)CC1
InChIInChI=1S/C12H20N2O2/c13-8-7-12(5-6-12)9-14-10(15)3-1-2-4-11(14)16/h1-9,13H2
InChIKeySEHQJKODCYVENK-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.04
Rot. Bonds4

About 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione

1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione (PubChem CID 65481929) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione
PubChem CID65481929
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione
SMILESNCCC1(CN2C(=O)CCCCC2=O)CC1
InChIInChI=1S/C12H20N2O2/c13-8-7-12(5-6-12)9-14-10(15)3-1-2-4-11(14)16/h1-9,13H2
InChIKeySEHQJKODCYVENK-UHFFFAOYSA-N
XLogP1.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione?
The IUPAC name of 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione (CID 65481929) is 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione?
The canonical SMILES for 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione is NCCC1(CN2C(=O)CCCCC2=O)CC1.
What is the InChIKey of 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione?
The InChIKey is SEHQJKODCYVENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c13-8-7-12(5-6-12)9-14-10(15)3-1-2-4-11(14)16/h1-9,13H2.
What are the key properties of 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione?
1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione has a molecular weight of 224.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-aminoethyl)cyclopropyl]methyl]azepane-2,7-dione is sourced from PubChem (CID 65481929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).