N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine

C16H15BrClNO2 — CID 43674554

IUPACN-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1Br
InChIInChI=1S/C16H15BrClNO2/c1-10(11-4-2-3-5-12(11)17)19-14-9-16-15(8-13(14)18)20-6-7-21-16/h2-5,8-10,19H,6-7H2,1H3
InChIKeyPTQFMGCYHAOTIG-UHFFFAOYSA-N
MW368.66 g/mol
LogP5.05
Rot. Bonds3

About N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine

N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43674554) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43674554
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC NameN-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1Br
InChIInChI=1S/C16H15BrClNO2/c1-10(11-4-2-3-5-12(11)17)19-14-9-16-15(8-13(14)18)20-6-7-21-16/h2-5,8-10,19H,6-7H2,1H3
InChIKeyPTQFMGCYHAOTIG-UHFFFAOYSA-N
XLogP5.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.66
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[1-(2-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674521
6-chloro-N-[1-(3-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674519
6-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674452
2-bromo-N-[1-(2-bromophenyl)ethyl]aniline
CID 43103209
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43685834
6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63751918
2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol
CID 43685734
6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681742
2-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoroaniline
CID 43119409
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63426677
3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol
CID 43681827

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43674554) is N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine is CC(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is PTQFMGCYHAOTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c1-10(11-4-2-3-5-12(11)17)19-14-9-16-15(8-13(14)18)20-6-7-21-16/h2-5,8-10,19H,6-7H2,1H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine?
N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 368.66 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43674554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).