3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline

C16H18BrNO — CID 107582000

IUPAC3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
SMILESCOc1ccc(C(C)Nc2cc(C)cc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO/c1-11-8-14(17)10-15(9-11)18-12(2)13-4-6-16(19-3)7-5-13/h4-10,12,18H,1-3H3
InChIKeyOUFIDZHTOYOGFE-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.94
Rot. Bonds4

About 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline

3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline (PubChem CID 107582000) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
PubChem CID107582000
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
SMILESCOc1ccc(C(C)Nc2cc(C)cc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO/c1-11-8-14(17)10-15(9-11)18-12(2)13-4-6-16(19-3)7-5-13/h4-10,12,18H,1-3H3
InChIKeyOUFIDZHTOYOGFE-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methylaniline
CID 107582345
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
CID 107582349
5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol
CID 107707443
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-methylaniline
CID 43192054
[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea
CID 104938370
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288
2,5-dibromo-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43736803
6-bromo-N-[1-(4-methoxyphenyl)ethyl]pyridin-3-amine
CID 114051592
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
(3-bromo-5-methylphenyl)-(4-methoxyphenyl)methanol
CID 113460969

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline (CID 107582000) is 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline is COc1ccc(C(C)Nc2cc(C)cc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline?
The InChIKey is OUFIDZHTOYOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11-8-14(17)10-15(9-11)18-12(2)13-4-6-16(19-3)7-5-13/h4-10,12,18H,1-3H3.
What are the key properties of 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline?
3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline has a molecular weight of 320.23 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline is sourced from PubChem (CID 107582000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).