3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one

C12H24N2O2 — CID 106113030

IUPAC3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one
SMILESCOC(CN)C(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C12H24N2O2/c1-12(2)5-4-7-14(8-6-12)11(15)10(9-13)16-3/h10H,4-9,13H2,1-3H3
InChIKeyWFYIBUDMMMGWFD-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.00
Rot. Bonds3

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

3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one (PubChem CID 106113030) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one
PubChem CID106113030
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one
SMILESCOC(CN)C(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C12H24N2O2/c1-12(2)5-4-7-14(8-6-12)11(15)10(9-13)16-3/h10H,4-9,13H2,1-3H3
InChIKeyWFYIBUDMMMGWFD-UHFFFAOYSA-N
XLogP1.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one?
The IUPAC name of 3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one (CID 106113030) is 3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one?
The canonical SMILES for 3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one is COC(CN)C(=O)N1CCCC(C)(C)CC1.
What is the InChIKey of 3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one?
The InChIKey is WFYIBUDMMMGWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2)5-4-7-14(8-6-12)11(15)10(9-13)16-3/h10H,4-9,13H2,1-3H3.
What are the key properties of 3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one?
3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one has a molecular weight of 228.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4,4-dimethylazepan-1-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 106113030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).