1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine

C21H27NO2 — CID 123564347

IUPAC1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine
SMILESCOc1cc(C(C)NCC2CCCc3ccccc3O2)ccc1C
InChIInChI=1S/C21H27NO2/c1-15-11-12-18(13-21(15)23-3)16(2)22-14-19-9-6-8-17-7-4-5-10-20(17)24-19/h4-5,7,10-13,16,19,22H,6,8-9,14H2,1-3H3
InChIKeyXMBSBRWPGHVBQK-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.44
Rot. Bonds5

About 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine

1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine (PubChem CID 123564347) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine
PubChem CID123564347
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine
SMILESCOc1cc(C(C)NCC2CCCc3ccccc3O2)ccc1C
InChIInChI=1S/C21H27NO2/c1-15-11-12-18(13-21(15)23-3)16(2)22-14-19-9-6-8-17-7-4-5-10-20(17)24-19/h4-5,7,10-13,16,19,22H,6,8-9,14H2,1-3H3
InChIKeyXMBSBRWPGHVBQK-UHFFFAOYSA-N
XLogP4.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine (CID 123564347) is 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine is COc1cc(C(C)NCC2CCCc3ccccc3O2)ccc1C.
What is the InChIKey of 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine?
The InChIKey is XMBSBRWPGHVBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15-11-12-18(13-21(15)23-3)16(2)22-14-19-9-6-8-17-7-4-5-10-20(17)24-19/h4-5,7,10-13,16,19,22H,6,8-9,14H2,1-3H3.
What are the key properties of 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine?
1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine has a molecular weight of 325.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-2-ylmethyl)ethanamine is sourced from PubChem (CID 123564347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).