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

C17H18ClNO2 — CID 43583335

IUPAC3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2cccc3c2OCCCO3)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-12-6-7-14(10-15(12)18)19-11-13-4-2-5-16-17(13)21-9-3-8-20-16/h2,4-7,10,19H,3,8-9,11H2,1H3
InChIKeyBAYVZRAWRGDNNR-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.42
Rot. Bonds3

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

3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline (PubChem CID 43583335) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
PubChem CID43583335
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2cccc3c2OCCCO3)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-12-6-7-14(10-15(12)18)19-11-13-4-2-5-16-17(13)21-9-3-8-20-16/h2,4-7,10,19H,3,8-9,11H2,1H3
InChIKeyBAYVZRAWRGDNNR-UHFFFAOYSA-N
XLogP4.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
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
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylpyridin-3-amine
CID 65485503
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline?
The IUPAC name of 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline (CID 43583335) is 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline.
What is the SMILES notation for 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline?
The canonical SMILES for 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline is Cc1ccc(NCc2cccc3c2OCCCO3)cc1Cl.
What is the InChIKey of 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline?
The InChIKey is BAYVZRAWRGDNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12-6-7-14(10-15(12)18)19-11-13-4-2-5-16-17(13)21-9-3-8-20-16/h2,4-7,10,19H,3,8-9,11H2,1H3.
What are the key properties of 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline?
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline has a molecular weight of 303.79 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline is sourced from PubChem (CID 43583335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).