4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline

C18H22BrNO — CID 81287491

IUPAC4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline
SMILESCCOc1ccc(C(C)Nc2ccc(Br)cc2CC)cc1
InChIInChI=1S/C18H22BrNO/c1-4-14-12-16(19)8-11-18(14)20-13(3)15-6-9-17(10-7-15)21-5-2/h6-13,20H,4-5H2,1-3H3
InChIKeyKAKRAFXRQXJCME-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.58
Rot. Bonds6

About 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline

4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline (PubChem CID 81287491) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline
PubChem CID81287491
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline
SMILESCCOc1ccc(C(C)Nc2ccc(Br)cc2CC)cc1
InChIInChI=1S/C18H22BrNO/c1-4-14-12-16(19)8-11-18(14)20-13(3)15-6-9-17(10-7-15)21-5-2/h6-13,20H,4-5H2,1-3H3
InChIKeyKAKRAFXRQXJCME-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 81291618
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CID 81292604
3-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-methylaniline
CID 107630164
2,6-dibromo-N-[1-(4-ethoxyphenyl)ethyl]aniline
CID 107597432
4-bromo-2-ethyl-N-(1-thiophen-2-ylethyl)aniline
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3-(4-bromo-2-ethylanilino)butan-2-ol
CID 81292425
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-methylaniline
CID 43192054
methyl 2-(4-bromo-2-ethylanilino)propanoate
CID 81291826
2,5-dichloro-N-[1-(4-ethoxyphenyl)ethyl]-4-methylaniline
CID 104726016
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-ethoxyphenoxy)acetamide
CID 9218863
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylaniline
CID 43093553
2,4-dibromo-N-[1-(4-bromophenyl)ethyl]aniline
CID 43683094

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline?
The IUPAC name of 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline (CID 81287491) is 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline.
What is the SMILES notation for 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline?
The canonical SMILES for 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline is CCOc1ccc(C(C)Nc2ccc(Br)cc2CC)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline?
The InChIKey is KAKRAFXRQXJCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-14-12-16(19)8-11-18(14)20-13(3)15-6-9-17(10-7-15)21-5-2/h6-13,20H,4-5H2,1-3H3.
What are the key properties of 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline?
4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline has a molecular weight of 348.28 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-ethylaniline is sourced from PubChem (CID 81287491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).