1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine

C20H23NO2 — CID 70562034

IUPAC1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine
SMILESCNC(Cc1ccccc1)C1=Cc2cc(OC)ccc2OCC1
InChIInChI=1S/C20H23NO2/c1-21-19(12-15-6-4-3-5-7-15)16-10-11-23-20-9-8-18(22-2)14-17(20)13-16/h3-9,13-14,19,21H,10-12H2,1-2H3
InChIKeyKHBOTGJVCCUNTN-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.69
Rot. Bonds5

About 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine

1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine (PubChem CID 70562034) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine.

Molecular Properties

Compound Name1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine
PubChem CID70562034
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine
SMILESCNC(Cc1ccccc1)C1=Cc2cc(OC)ccc2OCC1
InChIInChI=1S/C20H23NO2/c1-21-19(12-15-6-4-3-5-7-15)16-10-11-23-20-9-8-18(22-2)14-17(20)13-16/h3-9,13-14,19,21H,10-12H2,1-2H3
InChIKeyKHBOTGJVCCUNTN-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine?
The IUPAC name of 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine (CID 70562034) is 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine.
What is the SMILES notation for 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine?
The canonical SMILES for 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine is CNC(Cc1ccccc1)C1=Cc2cc(OC)ccc2OCC1.
What is the InChIKey of 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine?
The InChIKey is KHBOTGJVCCUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-21-19(12-15-6-4-3-5-7-15)16-10-11-23-20-9-8-18(22-2)14-17(20)13-16/h3-9,13-14,19,21H,10-12H2,1-2H3.
What are the key properties of 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine?
1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine has a molecular weight of 309.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-2,3-dihydro-1-benzoxepin-4-yl)-N-methyl-2-phenylethanamine is sourced from PubChem (CID 70562034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).