2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline

C17H17ClINO — CID 43733805

IUPAC2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
SMILESCOc1ccccc1C1CC(Nc2ccc(I)cc2Cl)C1
InChIInChI=1S/C17H17ClINO/c1-21-17-5-3-2-4-14(17)11-8-13(9-11)20-16-7-6-12(19)10-15(16)18/h2-7,10-11,13,20H,8-9H2,1H3
InChIKeyCXWUXFYYVPDEGJ-UHFFFAOYSA-N
MW413.69 g/mol
LogP5.31
Rot. Bonds4

About 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline

2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline (PubChem CID 43733805) has the molecular formula C17H17ClINO and a molecular weight of 413.69 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
PubChem CID43733805
Molecular FormulaC17H17ClINO
Molecular Weight413.69 g/mol
Exact Mass413.00
IUPAC Name2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
SMILESCOc1ccccc1C1CC(Nc2ccc(I)cc2Cl)C1
InChIInChI=1S/C17H17ClINO/c1-21-17-5-3-2-4-14(17)11-8-13(9-11)20-16-7-6-12(19)10-15(16)18/h2-7,10-11,13,20H,8-9H2,1H3
InChIKeyCXWUXFYYVPDEGJ-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43633569
4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43635039
2,3-dichloro-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43634904
2-chloro-4-iodo-N-(4-methoxycyclohexyl)aniline
CID 113414367
2-methoxy-N-[3-(2-methoxyphenyl)cyclobutyl]pyridin-3-amine
CID 43721955
4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline
CID 82859728
N-[3-(2-bromophenyl)cyclobutyl]-2,4-dichloroaniline
CID 43633020
2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline
CID 43733640
2-chloro-N-(3-ethylcyclopentyl)-4-iodoaniline
CID 64502131
4-chloro-2-methoxy-5-methyl-N-(3-phenylcyclobutyl)aniline
CID 43632094
N-(2-chloro-4-iodophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43733696
N-[3-(2-methoxyphenyl)cyclobutyl]pyrrol-1-amine
CID 79091157

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline?
The IUPAC name of 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline (CID 43733805) is 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline?
The canonical SMILES for 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline is COc1ccccc1C1CC(Nc2ccc(I)cc2Cl)C1.
What is the InChIKey of 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline?
The InChIKey is CXWUXFYYVPDEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINO/c1-21-17-5-3-2-4-14(17)11-8-13(9-11)20-16-7-6-12(19)10-15(16)18/h2-7,10-11,13,20H,8-9H2,1H3.
What are the key properties of 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline?
2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline has a molecular weight of 413.69 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline is sourced from PubChem (CID 43733805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).