1-(2-aminopropyl)azepan-2-one

C9H18N2O — CID 18070964

IUPAC1-(2-aminopropyl)azepan-2-one
SMILESCC(N)CN1CCCCCC1=O
InChIInChI=1S/C9H18N2O/c1-8(10)7-11-6-4-2-3-5-9(11)12/h8H,2-7,10H2,1H3
InChIKeyQPRRMMSTMTYVJJ-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.74
Rot. Bonds2

About 1-(2-aminopropyl)azepan-2-one

1-(2-aminopropyl)azepan-2-one (PubChem CID 18070964) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-(2-aminopropyl)azepan-2-one.

Molecular Properties

Compound Name1-(2-aminopropyl)azepan-2-one
PubChem CID18070964
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-(2-aminopropyl)azepan-2-one
SMILESCC(N)CN1CCCCCC1=O
InChIInChI=1S/C9H18N2O/c1-8(10)7-11-6-4-2-3-5-9(11)12/h8H,2-7,10H2,1H3
InChIKeyQPRRMMSTMTYVJJ-UHFFFAOYSA-N
XLogP0.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropyl)azepan-2-one?
The IUPAC name of 1-(2-aminopropyl)azepan-2-one (CID 18070964) is 1-(2-aminopropyl)azepan-2-one.
What is the SMILES notation for 1-(2-aminopropyl)azepan-2-one?
The canonical SMILES for 1-(2-aminopropyl)azepan-2-one is CC(N)CN1CCCCCC1=O.
What is the InChIKey of 1-(2-aminopropyl)azepan-2-one?
The InChIKey is QPRRMMSTMTYVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-8(10)7-11-6-4-2-3-5-9(11)12/h8H,2-7,10H2,1H3.
What are the key properties of 1-(2-aminopropyl)azepan-2-one?
1-(2-aminopropyl)azepan-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropyl)azepan-2-one is sourced from PubChem (CID 18070964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).