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

C16H17BrClNO2 — CID 66541758

IUPAC4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
SMILESCCOc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OC
InChIInChI=1S/C16H17BrClNO2/c1-3-21-16-8-11(14(18)9-15(16)20-2)10-19-13-6-4-12(17)5-7-13/h4-9,19H,3,10H2,1-2H3
InChIKeyQQCSNNGTJFVQEH-UHFFFAOYSA-N
MW370.67 g/mol
LogP5.12
Rot. Bonds6

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

4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline (PubChem CID 66541758) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
PubChem CID66541758
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC Name4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
SMILESCCOc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OC
InChIInChI=1S/C16H17BrClNO2/c1-3-21-16-8-11(14(18)9-15(16)20-2)10-19-13-6-4-12(17)5-7-13/h4-9,19H,3,10H2,1-2H3
InChIKeyQQCSNNGTJFVQEH-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

4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
N-[4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]phenyl]acetamide
CID 66541994
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 66541958
4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]benzenesulfonamide
CID 66542237
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol
CID 66541244
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542482
ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
CID 66542035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline (CID 66541758) is 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline is CCOc1cc(CNc2ccc(Br)cc2)c(Cl)cc1OC.
What is the InChIKey of 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline?
The InChIKey is QQCSNNGTJFVQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-3-21-16-8-11(14(18)9-15(16)20-2)10-19-13-6-4-12(17)5-7-13/h4-9,19H,3,10H2,1-2H3.
What are the key properties of 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline?
4-bromo-N-[(2-chloro-5-ethoxy-4-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 4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 66541758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).