1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine

C20H26N2O2 — CID 47038217

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
SMILESCN(C)Cc1ccccc1CNCc1cccc2c1OCCCO2
InChIInChI=1S/C20H26N2O2/c1-22(2)15-18-8-4-3-7-16(18)13-21-14-17-9-5-10-19-20(17)24-12-6-11-23-19/h3-5,7-10,21H,6,11-15H2,1-2H3
InChIKeyBLCMKARDHZUCHO-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.20
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine (PubChem CID 47038217) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
PubChem CID47038217
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
SMILESCN(C)Cc1ccccc1CNCc1cccc2c1OCCCO2
InChIInChI=1S/C20H26N2O2/c1-22(2)15-18-8-4-3-7-16(18)13-21-14-17-9-5-10-19-20(17)24-12-6-11-23-19/h3-5,7-10,21H,6,11-15H2,1-2H3
InChIKeyBLCMKARDHZUCHO-UHFFFAOYSA-N
XLogP3.20
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine (CID 47038217) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine is CN(C)Cc1ccccc1CNCc1cccc2c1OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine?
The InChIKey is BLCMKARDHZUCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-22(2)15-18-8-4-3-7-16(18)13-21-14-17-9-5-10-19-20(17)24-12-6-11-23-19/h3-5,7-10,21H,6,11-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine has a molecular weight of 326.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine is sourced from PubChem (CID 47038217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).