4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline

C17H20BrNO — CID 82858351

IUPAC4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline
SMILESCOc1cc(NC(C)c2cc(C)ccc2C)ccc1Br
InChIInChI=1S/C17H20BrNO/c1-11-5-6-12(2)15(9-11)13(3)19-14-7-8-16(18)17(10-14)20-4/h5-10,13,19H,1-4H3
InChIKeyHOMZESWNPIUDEN-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.25
Rot. Bonds4

About 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline

4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline (PubChem CID 82858351) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline
PubChem CID82858351
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline
SMILESCOc1cc(NC(C)c2cc(C)ccc2C)ccc1Br
InChIInChI=1S/C17H20BrNO/c1-11-5-6-12(2)15(9-11)13(3)19-14-7-8-16(18)17(10-14)20-4/h5-10,13,19H,1-4H3
InChIKeyHOMZESWNPIUDEN-UHFFFAOYSA-N
XLogP5.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-methylaniline
CID 43192646
4-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-3-methoxyaniline
CID 82858118
4-bromo-N-[1-(3,5-difluorophenyl)ethyl]-3-methoxyaniline
CID 82857420
4-[1-(4-bromo-3-methoxyanilino)ethyl]-3-fluorophenol
CID 107715362
4-[1-(2,5-dimethylphenyl)ethylamino]phenol
CID 43742646
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 114265813
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylaniline
CID 43755641
4-bromo-N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 82857963
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxyaniline
CID 82857898
1-(3,4-dimethoxyphenyl)-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675164
N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline
CID 43094148

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline (CID 82858351) is 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline is COc1cc(NC(C)c2cc(C)ccc2C)ccc1Br.
What is the InChIKey of 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline?
The InChIKey is HOMZESWNPIUDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-11-5-6-12(2)15(9-11)13(3)19-14-7-8-16(18)17(10-14)20-4/h5-10,13,19H,1-4H3.
What are the key properties of 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline?
4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline has a molecular weight of 334.26 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline is sourced from PubChem (CID 82858351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).