3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine

C18H21NO3 — CID 82527478

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine
SMILESCCOc1ccc(C(N)C2CCOc3ccccc3O2)cc1
InChIInChI=1S/C18H21NO3/c1-2-20-14-9-7-13(8-10-14)18(19)17-11-12-21-15-5-3-4-6-16(15)22-17/h3-10,17-18H,2,11-12,19H2,1H3
InChIKeyUYRGGYQWYWLMGW-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.32
Rot. Bonds4

About 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine

3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine (PubChem CID 82527478) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine
PubChem CID82527478
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine
SMILESCCOc1ccc(C(N)C2CCOc3ccccc3O2)cc1
InChIInChI=1S/C18H21NO3/c1-2-20-14-9-7-13(8-10-14)18(19)17-11-12-21-15-5-3-4-6-16(15)22-17/h3-10,17-18H,2,11-12,19H2,1H3
InChIKeyUYRGGYQWYWLMGW-UHFFFAOYSA-N
XLogP3.32
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine
CID 82527480
3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine
CID 82527484
2-[bromo-(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63437355
2,3-dihydro-1,4-benzodioxin-3-yl(phenyl)methanamine
CID 15193417
2,3-dihydro-1H-inden-1-yl-(4-ethoxyphenyl)methanamine
CID 65404742
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethoxyphenyl)methanamine
CID 106601327
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903
4-[amino-(4-ethoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116937243
(4-ethoxyphenyl)-(4-propylcyclohexyl)methanamine
CID 65422984
(4-ethoxyphenyl)-piperidin-2-ylmethanamine
CID 116935668
(2,2-dimethylcyclohexyl)-(4-ethoxyphenyl)methanamine
CID 107176964
2-cyclopropyl-1-(4-ethoxyphenyl)propan-1-amine
CID 83153985

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine (CID 82527478) is 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine is CCOc1ccc(C(N)C2CCOc3ccccc3O2)cc1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine?
The InChIKey is UYRGGYQWYWLMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-20-14-9-7-13(8-10-14)18(19)17-11-12-21-15-5-3-4-6-16(15)22-17/h3-10,17-18H,2,11-12,19H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine has a molecular weight of 299.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine is sourced from PubChem (CID 82527478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).