N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline

C15H15BrClNO — CID 107621052

IUPACN-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NC(C)c2cccc(Br)c2)ccc1Cl
InChIInChI=1S/C15H15BrClNO/c1-10(11-4-3-5-12(16)8-11)18-13-6-7-14(17)15(9-13)19-2/h3-10,18H,1-2H3
InChIKeyHJQCVGIRXWNTRH-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.28
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline

N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline (PubChem CID 107621052) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
PubChem CID107621052
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC NameN-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NC(C)c2cccc(Br)c2)ccc1Cl
InChIInChI=1S/C15H15BrClNO/c1-10(11-4-3-5-12(16)8-11)18-13-6-7-14(17)15(9-13)19-2/h3-10,18H,1-2H3
InChIKeyHJQCVGIRXWNTRH-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-methoxy-N-(1-phenylethyl)aniline
CID 107266476
4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107270493
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
3,4-dichloro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43108106
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838027
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline
CID 107621272
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
CID 43758118
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline (CID 107621052) is N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline is COc1cc(NC(C)c2cccc(Br)c2)ccc1Cl.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline?
The InChIKey is HJQCVGIRXWNTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-10(11-4-3-5-12(16)8-11)18-13-6-7-14(17)15(9-13)19-2/h3-10,18H,1-2H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline?
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline has a molecular weight of 340.65 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline is sourced from PubChem (CID 107621052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).