methyl acetate;1-methylazepane

C10H21NO2 — CID 54536864

IUPACmethyl acetate;1-methylazepane
SMILESCN1CCCCCC1.COC(C)=O
InChIInChI=1S/C7H15N.C3H6O2/c1-8-6-4-2-3-5-7-8;1-3(4)5-2/h2-7H2,1H3;1-2H3
InChIKeyZAJVSJJRHSDPST-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.67
Rot. Bonds

About methyl acetate;1-methylazepane

methyl acetate;1-methylazepane (PubChem CID 54536864) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is methyl acetate;1-methylazepane.

Molecular Properties

Compound Namemethyl acetate;1-methylazepane
PubChem CID54536864
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namemethyl acetate;1-methylazepane
SMILESCN1CCCCCC1.COC(C)=O
InChIInChI=1S/C7H15N.C3H6O2/c1-8-6-4-2-3-5-7-8;1-3(4)5-2/h2-7H2,1H3;1-2H3
InChIKeyZAJVSJJRHSDPST-UHFFFAOYSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl hexahydro-1H-azepine-1-propionate
CID 81233
Methyl 3-(azepan-1-yl)-2-methylpropanoate
CID 99011
Methyl hexahydro-alpha-methyl-1H-azepine-1-propionate hydrochloride
CID 24213175
N-hexyl N,N,N-triethylammonium acetate
CID 90219032
1-Butyl-1-methylazepan-1-ium;2,2,2-trifluoroacetate
CID 66778794
Methyl 3-(2-methylazepan-1-yl)propanoate
CID 20846519
Methyl 2-(azepan-1-yl)acetate
CID 6422210
Methyl 3-(azepan-1-yl)propanoate
CID 249004
4-(Azepan-1-yl)but-2-ynyl acetate
CID 338665
Methyl 4-(azepan-1-yl)butanoate
CID 30403373
Methyl 3-[hexyl(methyl)amino]propanoate
CID 57140973
Ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate
CID 59019178

Frequently Asked Questions

What is the IUPAC name of methyl acetate;1-methylazepane?
The IUPAC name of methyl acetate;1-methylazepane (CID 54536864) is methyl acetate;1-methylazepane.
What is the SMILES notation for methyl acetate;1-methylazepane?
The canonical SMILES for methyl acetate;1-methylazepane is CN1CCCCCC1.COC(C)=O.
What is the InChIKey of methyl acetate;1-methylazepane?
The InChIKey is ZAJVSJJRHSDPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C3H6O2/c1-8-6-4-2-3-5-7-8;1-3(4)5-2/h2-7H2,1H3;1-2H3.
What are the key properties of methyl acetate;1-methylazepane?
methyl acetate;1-methylazepane has a molecular weight of 187.28 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;1-methylazepane is sourced from PubChem (CID 54536864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).