3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one

C12H24N2O2 — CID 106112954

IUPAC3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one
SMILESCCC1CCCN(C(=O)C(CN)OC)CC1
InChIInChI=1S/C12H24N2O2/c1-3-10-5-4-7-14(8-6-10)12(15)11(9-13)16-2/h10-11H,3-9,13H2,1-2H3
InChIKeyMVQOOSCMXFOMIL-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.00
Rot. Bonds4

About 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one

3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one (PubChem CID 106112954) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one
PubChem CID106112954
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one
SMILESCCC1CCCN(C(=O)C(CN)OC)CC1
InChIInChI=1S/C12H24N2O2/c1-3-10-5-4-7-14(8-6-10)12(15)11(9-13)16-2/h10-11H,3-9,13H2,1-2H3
InChIKeyMVQOOSCMXFOMIL-UHFFFAOYSA-N
XLogP1.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one?
The IUPAC name of 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one (CID 106112954) is 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one?
The canonical SMILES for 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one is CCC1CCCN(C(=O)C(CN)OC)CC1.
What is the InChIKey of 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one?
The InChIKey is MVQOOSCMXFOMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-10-5-4-7-14(8-6-10)12(15)11(9-13)16-2/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one?
3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one has a molecular weight of 228.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-ethylazepan-1-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 106112954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).