N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline

C18H21NO2 — CID 43583469

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
SMILESCc1ccc(NCc2cccc3c2OCCCO3)cc1C
InChIInChI=1S/C18H21NO2/c1-13-7-8-16(11-14(13)2)19-12-15-5-3-6-17-18(15)21-10-4-9-20-17/h3,5-8,11,19H,4,9-10,12H2,1-2H3
InChIKeyVHQKSWBPGJHFOP-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.08
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline (PubChem CID 43583469) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
PubChem CID43583469
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
SMILESCc1ccc(NCc2cccc3c2OCCCO3)cc1C
InChIInChI=1S/C18H21NO2/c1-13-7-8-16(11-14(13)2)19-12-15-5-3-6-17-18(15)21-10-4-9-20-17/h3,5-8,11,19H,4,9-10,12H2,1-2H3
InChIKeyVHQKSWBPGJHFOP-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
CID 43583335
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 65246369
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(methoxymethyl)aniline
CID 43672051
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline
CID 75385428

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline (CID 43583469) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline is Cc1ccc(NCc2cccc3c2OCCCO3)cc1C.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline?
The InChIKey is VHQKSWBPGJHFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-7-8-16(11-14(13)2)19-12-15-5-3-6-17-18(15)21-10-4-9-20-17/h3,5-8,11,19H,4,9-10,12H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline has a molecular weight of 283.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline is sourced from PubChem (CID 43583469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).