N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline

C15H13BrClNO2 — CID 66252033

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
SMILESCc1cccc(Cl)c1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H13BrClNO2/c1-9-3-2-4-12(17)15(9)18-7-10-5-13-14(6-11(10)16)20-8-19-13/h2-6,18H,7-8H2,1H3
InChIKeyZIDZOIMGOYVNDH-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.75
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline (PubChem CID 66252033) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
PubChem CID66252033
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
SMILESCc1cccc(Cl)c1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H13BrClNO2/c1-9-3-2-4-12(17)15(9)18-7-10-5-13-14(6-11(10)16)20-8-19-13/h2-6,18H,7-8H2,1H3
InChIKeyZIDZOIMGOYVNDH-UHFFFAOYSA-N
XLogP4.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline
CID 66254209
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 65467963
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
N-[(3-bromofuran-2-yl)methyl]-2-chloro-6-methylaniline
CID 106885395
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 30615838
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-6-methylaniline
CID 66251464
2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline
CID 66251869
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
CID 107700357
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
CID 65469458

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline (CID 66252033) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline is Cc1cccc(Cl)c1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline?
The InChIKey is ZIDZOIMGOYVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-9-3-2-4-12(17)15(9)18-7-10-5-13-14(6-11(10)16)20-8-19-13/h2-6,18H,7-8H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline has a molecular weight of 354.63 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline is sourced from PubChem (CID 66252033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).