2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline

C17H17Br2NO — CID 43736849

IUPAC2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
SMILESCOc1cccc(C2CC(Nc3cc(Br)ccc3Br)C2)c1
InChIInChI=1S/C17H17Br2NO/c1-21-15-4-2-3-11(9-15)12-7-14(8-12)20-17-10-13(18)5-6-16(17)19/h2-6,9-10,12,14,20H,7-8H2,1H3
InChIKeyYSMGAZSFAPHLMT-UHFFFAOYSA-N
MW411.14 g/mol
LogP5.58
Rot. Bonds4

About 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline

2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline (PubChem CID 43736849) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
PubChem CID43736849
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
SMILESCOc1cccc(C2CC(Nc3cc(Br)ccc3Br)C2)c1
InChIInChI=1S/C17H17Br2NO/c1-21-15-4-2-3-11(9-15)12-7-14(8-12)20-17-10-13(18)5-6-16(17)19/h2-6,9-10,12,14,20H,7-8H2,1H3
InChIKeyYSMGAZSFAPHLMT-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[3-(3-methoxyphenyl)cyclobutyl]-2-methylaniline
CID 107630084
2,5-dibromo-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43736844
2-bromo-3-chloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 103478343
2-bromo-N-[3-(3-bromophenyl)cyclobutyl]-5-fluoroaniline
CID 107632699
2,4-difluoro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633711
2-ethyl-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633801
2,4-dichloro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633015
2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 82761577
2-bromo-5-methoxy-N-(3-methylcyclobutyl)aniline
CID 104860257
5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635637
3-fluoro-N-[3-(3-methoxyphenyl)cyclobutyl]aniline
CID 43633456
N-[3-(4-bromophenyl)cyclobutyl]-4-methoxy-2-methylaniline
CID 63477720

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline?
The IUPAC name of 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline (CID 43736849) is 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline.
What is the SMILES notation for 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline?
The canonical SMILES for 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline is COc1cccc(C2CC(Nc3cc(Br)ccc3Br)C2)c1.
What is the InChIKey of 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline?
The InChIKey is YSMGAZSFAPHLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-21-15-4-2-3-11(9-15)12-7-14(8-12)20-17-10-13(18)5-6-16(17)19/h2-6,9-10,12,14,20H,7-8H2,1H3.
What are the key properties of 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline?
2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline has a molecular weight of 411.14 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[3-(3-methoxyphenyl)cyclobutyl]aniline is sourced from PubChem (CID 43736849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).