2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline

C16H15BrClNO2 — CID 103477918

IUPAC2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
SMILESClc1cccc(NCc2ccc3c(c2)OCCCO3)c1Br
InChIInChI=1S/C16H15BrClNO2/c17-16-12(18)3-1-4-13(16)19-10-11-5-6-14-15(9-11)21-8-2-7-20-14/h1,3-6,9,19H,2,7-8,10H2
InChIKeyDXMJDHRQROEAEN-UHFFFAOYSA-N
MW368.66 g/mol
LogP4.88
Rot. Bonds3

About 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline

2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline (PubChem CID 103477918) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
PubChem CID103477918
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Name2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
SMILESClc1cccc(NCc2ccc3c(c2)OCCCO3)c1Br
InChIInChI=1S/C16H15BrClNO2/c17-16-12(18)3-1-4-13(16)19-10-11-5-6-14-15(9-11)21-8-2-7-20-14/h1,3-6,9,19H,2,7-8,10H2
InChIKeyDXMJDHRQROEAEN-UHFFFAOYSA-N
XLogP4.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
CID 60868787
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
CID 103744166
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
CID 60868600
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline?
The IUPAC name of 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline (CID 103477918) is 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline?
The canonical SMILES for 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline is Clc1cccc(NCc2ccc3c(c2)OCCCO3)c1Br.
What is the InChIKey of 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline?
The InChIKey is DXMJDHRQROEAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c17-16-12(18)3-1-4-13(16)19-10-11-5-6-14-15(9-11)21-8-2-7-20-14/h1,3-6,9,19H,2,7-8,10H2.
What are the key properties of 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline?
2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline has a molecular weight of 368.66 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline is sourced from PubChem (CID 103477918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).