1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine

C9H20N2O — CID 123707840

IUPAC1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine
SMILESCNCC1NCCOCC1(C)C
InChIInChI=1S/C9H20N2O/c1-9(2)7-12-5-4-11-8(9)6-10-3/h8,10-11H,4-7H2,1-3H3
InChIKeyPTVMVRIUAWGLFB-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.22
Rot. Bonds2

About 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine

1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine (PubChem CID 123707840) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine
PubChem CID123707840
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine
SMILESCNCC1NCCOCC1(C)C
InChIInChI=1S/C9H20N2O/c1-9(2)7-12-5-4-11-8(9)6-10-3/h8,10-11H,4-7H2,1-3H3
InChIKeyPTVMVRIUAWGLFB-UHFFFAOYSA-N
XLogP0.22
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine (CID 123707840) is 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine is CNCC1NCCOCC1(C)C.
What is the InChIKey of 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine?
The InChIKey is PTVMVRIUAWGLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-9(2)7-12-5-4-11-8(9)6-10-3/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine?
1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine has a molecular weight of 172.27 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine is sourced from PubChem (CID 123707840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).