2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline

C15H16BrNO — CID 140741517

IUPAC2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline
SMILESCCc1c(-c2ccc(OC)cc2)ccc(N)c1Br
InChIInChI=1S/C15H16BrNO/c1-3-12-13(8-9-14(17)15(12)16)10-4-6-11(18-2)7-5-10/h4-9H,3,17H2,1-2H3
InChIKeyVSBZQWAZQZBFID-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.27
Rot. Bonds3

About 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline

2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline (PubChem CID 140741517) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline
PubChem CID140741517
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline
SMILESCCc1c(-c2ccc(OC)cc2)ccc(N)c1Br
InChIInChI=1S/C15H16BrNO/c1-3-12-13(8-9-14(17)15(12)16)10-4-6-11(18-2)7-5-10/h4-9H,3,17H2,1-2H3
InChIKeyVSBZQWAZQZBFID-UHFFFAOYSA-N
XLogP4.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline?
The IUPAC name of 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline (CID 140741517) is 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline.
What is the SMILES notation for 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline?
The canonical SMILES for 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline is CCc1c(-c2ccc(OC)cc2)ccc(N)c1Br.
What is the InChIKey of 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline?
The InChIKey is VSBZQWAZQZBFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-3-12-13(8-9-14(17)15(12)16)10-4-6-11(18-2)7-5-10/h4-9H,3,17H2,1-2H3.
What are the key properties of 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline?
2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline has a molecular weight of 306.20 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethyl-4-(4-methoxyphenyl)aniline is sourced from PubChem (CID 140741517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).