2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline

C15H14Br2ClNO — CID 66251869

IUPAC2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline
SMILESCOc1c(Br)cc(CNc2c(C)cccc2Cl)cc1Br
InChIInChI=1S/C15H14Br2ClNO/c1-9-4-3-5-13(18)14(9)19-8-10-6-11(16)15(20-2)12(17)7-10/h3-7,19H,8H2,1-2H3
InChIKeyODUHVLHAKLLYCK-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.79
Rot. Bonds4

About 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline

2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline (PubChem CID 66251869) has the molecular formula C15H14Br2ClNO and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline
PubChem CID66251869
Molecular FormulaC15H14Br2ClNO
Molecular Weight419.54 g/mol
Exact Mass416.91
IUPAC Name2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline
SMILESCOc1c(Br)cc(CNc2c(C)cccc2Cl)cc1Br
InChIInChI=1S/C15H14Br2ClNO/c1-9-4-3-5-13(18)14(9)19-8-10-6-11(16)15(20-2)12(17)7-10/h3-7,19H,8H2,1-2H3
InChIKeyODUHVLHAKLLYCK-UHFFFAOYSA-N
XLogP5.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline?
The IUPAC name of 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline (CID 66251869) is 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline is COc1c(Br)cc(CNc2c(C)cccc2Cl)cc1Br.
What is the InChIKey of 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline?
The InChIKey is ODUHVLHAKLLYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2ClNO/c1-9-4-3-5-13(18)14(9)19-8-10-6-11(16)15(20-2)12(17)7-10/h3-7,19H,8H2,1-2H3.
What are the key properties of 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline?
2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline has a molecular weight of 419.54 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-methylaniline is sourced from PubChem (CID 66251869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).