2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline

C16H17Br2NO — CID 43773583

IUPAC2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline
SMILESCOc1ccc(CNc2c(Br)cc(C)cc2Br)cc1C
InChIInChI=1S/C16H17Br2NO/c1-10-6-13(17)16(14(18)7-10)19-9-12-4-5-15(20-3)11(2)8-12/h4-8,19H,9H2,1-3H3
InChIKeyKUBTVPCSIJUFSA-UHFFFAOYSA-N
MW399.13 g/mol
LogP5.45
Rot. Bonds4

About 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline

2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline (PubChem CID 43773583) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline
PubChem CID43773583
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline
SMILESCOc1ccc(CNc2c(Br)cc(C)cc2Br)cc1C
InChIInChI=1S/C16H17Br2NO/c1-10-6-13(17)16(14(18)7-10)19-9-12-4-5-15(20-3)11(2)8-12/h4-8,19H,9H2,1-3H3
InChIKeyKUBTVPCSIJUFSA-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.13
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
CID 28984269
2,6-dibromo-N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylaniline
CID 65022685
4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 106787761
2-methoxy-5-[(2,4,6-trimethylanilino)methyl]phenol
CID 39370195
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
2,3,5,6-tetrafluoro-N-[(4-methoxy-3-methylphenyl)methyl]pyridin-4-amine
CID 133372087
3-bromo-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43762883
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 43332367
2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
CID 28984078
3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43782333
(4-methoxy-3-methylphenyl)methylhydrazine
CID 53404033
5-bromo-N-[(4-methoxy-3-methylphenyl)methyl]pyridin-2-amine
CID 115146650

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline (CID 43773583) is 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline is COc1ccc(CNc2c(Br)cc(C)cc2Br)cc1C.
What is the InChIKey of 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline?
The InChIKey is KUBTVPCSIJUFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-10-6-13(17)16(14(18)7-10)19-9-12-4-5-15(20-3)11(2)8-12/h4-8,19H,9H2,1-3H3.
What are the key properties of 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline?
2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline has a molecular weight of 399.13 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 43773583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).