9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H25NO2 — CID 103907165

IUPAC9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NC1CCOC(C)C1
InChIInChI=1S/C17H25NO2/c1-12-5-3-6-15-16(7-4-9-20-17(12)15)18-14-8-10-19-13(2)11-14/h3,5-6,13-14,16,18H,4,7-11H2,1-2H3
InChIKeyPPEOKWUEKIHMND-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.37
Rot. Bonds2

About 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 103907165) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID103907165
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NC1CCOC(C)C1
InChIInChI=1S/C17H25NO2/c1-12-5-3-6-15-16(7-4-9-20-17(12)15)18-14-8-10-19-13(2)11-14/h3,5-6,13-14,16,18H,4,7-11H2,1-2H3
InChIKeyPPEOKWUEKIHMND-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 103907165) is 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2NC1CCOC(C)C1.
What is the InChIKey of 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PPEOKWUEKIHMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-5-3-6-15-16(7-4-9-20-17(12)15)18-14-8-10-19-13(2)11-14/h3,5-6,13-14,16,18H,4,7-11H2,1-2H3.
What are the key properties of 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 275.39 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 103907165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).