N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline

C16H17Br2NO — CID 43755589

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
SMILESCCOc1c(Br)cc(CNc2cccc(C)c2)cc1Br
InChIInChI=1S/C16H17Br2NO/c1-3-20-16-14(17)8-12(9-15(16)18)10-19-13-6-4-5-11(2)7-13/h4-9,19H,3,10H2,1-2H3
InChIKeyVSLFIYUMKIUOAR-UHFFFAOYSA-N
MW399.13 g/mol
LogP5.53
Rot. Bonds5

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline (PubChem CID 43755589) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
PubChem CID43755589
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
SMILESCCOc1c(Br)cc(CNc2cccc(C)c2)cc1Br
InChIInChI=1S/C16H17Br2NO/c1-3-20-16-14(17)8-12(9-15(16)18)10-19-13-6-4-5-11(2)7-13/h4-9,19H,3,10H2,1-2H3
InChIKeyVSLFIYUMKIUOAR-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.13
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(3-methylphenyl)methanamine
CID 43426257
N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126123361
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
2,6-dibromo-4-[(3-methylanilino)methyl]phenol
CID 103619387
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,6-difluoroaniline
CID 43773097
4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
CID 43786135
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126256661
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770
N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline (CID 43755589) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline is CCOc1c(Br)cc(CNc2cccc(C)c2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline?
The InChIKey is VSLFIYUMKIUOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-3-20-16-14(17)8-12(9-15(16)18)10-19-13-6-4-5-11(2)7-13/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline has a molecular weight of 399.13 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline is sourced from PubChem (CID 43755589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).