1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone

C13H24N2O2 — CID 7437127

IUPAC1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone
SMILESO=C(CNC[C@@H]1CCCO1)N1CCCCCC1
InChIInChI=1S/C13H24N2O2/c16-13(15-7-3-1-2-4-8-15)11-14-10-12-6-5-9-17-12/h12,14H,1-11H2/t12-/m0/s1
InChIKeySMSXKIWDXMLHJU-LBPRGKRZSA-N
MW240.35 g/mol
LogP1.16
Rot. Bonds4

About 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone

1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone (PubChem CID 7437127) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone
PubChem CID7437127
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone
SMILESO=C(CNC[C@@H]1CCCO1)N1CCCCCC1
InChIInChI=1S/C13H24N2O2/c16-13(15-7-3-1-2-4-8-15)11-14-10-12-6-5-9-17-12/h12,14H,1-11H2/t12-/m0/s1
InChIKeySMSXKIWDXMLHJU-LBPRGKRZSA-N
XLogP1.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone (CID 7437127) is 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone is O=C(CNC[C@@H]1CCCO1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone?
The InChIKey is SMSXKIWDXMLHJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N2O2/c16-13(15-7-3-1-2-4-8-15)11-14-10-12-6-5-9-17-12/h12,14H,1-11H2/t12-/m0/s1.
What are the key properties of 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone?
1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone has a molecular weight of 240.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[(2S)-oxolan-2-yl]methylamino]ethanone is sourced from PubChem (CID 7437127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).