2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline

C17H17BrClNO — CID 103478343

IUPAC2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
SMILESCOc1cccc(C2CC(Nc3cccc(Cl)c3Br)C2)c1
InChIInChI=1S/C17H17BrClNO/c1-21-14-5-2-4-11(10-14)12-8-13(9-12)20-16-7-3-6-15(19)17(16)18/h2-7,10,12-13,20H,8-9H2,1H3
InChIKeyHRMWIWXRMAGDGL-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.47
Rot. Bonds4

About 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline

2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline (PubChem CID 103478343) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
PubChem CID103478343
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
SMILESCOc1cccc(C2CC(Nc3cccc(Cl)c3Br)C2)c1
InChIInChI=1S/C17H17BrClNO/c1-21-14-5-2-4-11(10-14)12-8-13(9-12)20-16-7-3-6-15(19)17(16)18/h2-7,10,12-13,20H,8-9H2,1H3
InChIKeyHRMWIWXRMAGDGL-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[3-(3-methoxyphenyl)cyclobutyl]-2-methylaniline
CID 107630084
2,4-dichloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633015
2-bromo-3-chloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 103478342
2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43736849
2-ethyl-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633801
2,4-difluoro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633711
3-fluoro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633456
2-bromo-3-chloro-N-(4-phenylcyclohexyl)aniline
CID 103477966
4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline
CID 43635239
N-(2,2-dimethylbutyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 103699490
N-(2,3-dimethylbutyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 64569258
N-[3-(3-fluorophenyl)cyclobutyl]-3-methoxyaniline
CID 43633962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline?
The IUPAC name of 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline (CID 103478343) is 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline is COc1cccc(C2CC(Nc3cccc(Cl)c3Br)C2)c1.
What is the InChIKey of 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline?
The InChIKey is HRMWIWXRMAGDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-21-14-5-2-4-11(10-14)12-8-13(9-12)20-16-7-3-6-15(19)17(16)18/h2-7,10,12-13,20H,8-9H2,1H3.
What are the key properties of 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline?
2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline has a molecular weight of 366.69 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline is sourced from PubChem (CID 103478343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).