1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine

C18H21NO2 — CID 43482090

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
SMILESCNC(c1cccc(C)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H21NO2/c1-13-5-3-6-14(11-13)18(19-2)15-7-8-16-17(12-15)21-10-4-9-20-16/h3,5-8,11-12,18-19H,4,9-10H2,1-2H3
InChIKeyHQWVTDOPMLUMMH-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.47
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine (PubChem CID 43482090) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
PubChem CID43482090
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
SMILESCNC(c1cccc(C)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H21NO2/c1-13-5-3-6-14(11-13)18(19-2)15-7-8-16-17(12-15)21-10-4-9-20-16/h3,5-8,11-12,18-19H,4,9-10H2,1-2H3
InChIKeyHQWVTDOPMLUMMH-UHFFFAOYSA-N
XLogP3.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine with MolForge

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

Launch Full Analysis

Related Compounds

[2,3-dihydro-1,4-benzodioxin-6-yl-(3-methylphenyl)methyl]hydrazine
CID 105200833
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-iodophenyl)-N-methylmethanamine
CID 43483287
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43482049
1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 106857438
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
CID 102648818
1-(3,4-dihydro-2H-chromen-6-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 61027887
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 105143391
1-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483343
1-(3,4-dimethylphenyl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43480217
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-(2-methyl-4-pyridinyl)methanamine
CID 106755205
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200423

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine (CID 43482090) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine is CNC(c1cccc(C)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine?
The InChIKey is HQWVTDOPMLUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-5-3-6-14(11-13)18(19-2)15-7-8-16-17(12-15)21-10-4-9-20-16/h3,5-8,11-12,18-19H,4,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine has a molecular weight of 283.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine is sourced from PubChem (CID 43482090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).