5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline

C16H17BrClNO2 — CID 63478094

IUPAC5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline
SMILESCCOc1ccc(CNc2cc(Br)ccc2Cl)cc1OC
InChIInChI=1S/C16H17BrClNO2/c1-3-21-15-7-4-11(8-16(15)20-2)10-19-14-9-12(17)5-6-13(14)18/h4-9,19H,3,10H2,1-2H3
InChIKeyWMSRQRFPJBIPIZ-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.12
Rot. Bonds6

About 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline

5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline (PubChem CID 63478094) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline
PubChem CID63478094
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC Name5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline
SMILESCCOc1ccc(CNc2cc(Br)ccc2Cl)cc1OC
InChIInChI=1S/C16H17BrClNO2/c1-3-21-15-7-4-11(8-16(15)20-2)10-19-14-9-12(17)5-6-13(14)18/h4-9,19H,3,10H2,1-2H3
InChIKeyWMSRQRFPJBIPIZ-UHFFFAOYSA-N
XLogP5.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60736257
5-bromo-N-[(4-ethoxyphenyl)methyl]-2-methoxyaniline
CID 61060250
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
6-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylpyridin-3-amine
CID 104600023
6-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]quinazolin-4-amine
CID 87021045
5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 63478441
5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 133285832
5-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpyridin-2-amine
CID 133373882
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-fluoro-4-methylaniline
CID 28890884
2-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 107631106
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline?
The IUPAC name of 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline (CID 63478094) is 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline is CCOc1ccc(CNc2cc(Br)ccc2Cl)cc1OC.
What is the InChIKey of 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline?
The InChIKey is WMSRQRFPJBIPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-3-21-15-7-4-11(8-16(15)20-2)10-19-14-9-12(17)5-6-13(14)18/h4-9,19H,3,10H2,1-2H3.
What are the key properties of 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline?
5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline has a molecular weight of 370.67 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 63478094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).