2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline

C17H19Br2NO — CID 107597022

IUPAC2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
SMILESCOc1ccc(CCC(C)Nc2c(Br)cccc2Br)cc1
InChIInChI=1S/C17H19Br2NO/c1-12(20-17-15(18)4-3-5-16(17)19)6-7-13-8-10-14(21-2)11-9-13/h3-5,8-12,20H,6-7H2,1-2H3
InChIKeyIAQDPCWRYIHFCE-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.65
Rot. Bonds6

About 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline

2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline (PubChem CID 107597022) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
PubChem CID107597022
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC Name2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
SMILESCOc1ccc(CCC(C)Nc2c(Br)cccc2Br)cc1
InChIInChI=1S/C17H19Br2NO/c1-12(20-17-15(18)4-3-5-16(17)19)6-7-13-8-10-14(21-2)11-9-13/h3-5,8-12,20H,6-7H2,1-2H3
InChIKeyIAQDPCWRYIHFCE-UHFFFAOYSA-N
XLogP5.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43777522
3,5-dichloro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43760298
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
N-[4-(4-methoxyphenyl)butan-2-yl]-2,5-dimethylpyrrol-1-amine
CID 79090719
2,6-dibromo-4-methyl-N-(4-phenylbutan-2-yl)aniline
CID 63425771
N-(4-methoxybutan-2-yl)-4-(4-methoxyphenyl)butan-2-amine
CID 64600673
4-(4-methoxyphenyl)-N-[(1R)-1-phenylethyl]butan-2-amine
CID 81350768
4-(4-methoxyphenyl)-N-(1-phenylethyl)butan-2-amine
CID 19981570
N-benzhydryl-4-(4-methoxyphenyl)butan-2-amine
CID 2846404
1-(3-bromo-2-chlorophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 115864754
1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 115864744
3-methoxy-N-[(2S)-4-phenylbutan-2-yl]aniline
CID 29291478

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The IUPAC name of 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline (CID 107597022) is 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The canonical SMILES for 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline is COc1ccc(CCC(C)Nc2c(Br)cccc2Br)cc1.
What is the InChIKey of 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
The InChIKey is IAQDPCWRYIHFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-12(20-17-15(18)4-3-5-16(17)19)6-7-13-8-10-14(21-2)11-9-13/h3-5,8-12,20H,6-7H2,1-2H3.
What are the key properties of 2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline?
2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline has a molecular weight of 413.15 g/mol, XLogP of 5.65, 6 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-(4-methoxyphenyl)butan-2-yl]aniline is sourced from PubChem (CID 107597022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).