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

C17H18INO — CID 43635039

IUPAC4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
SMILESCOc1ccccc1C1CC(Nc2ccc(I)cc2)C1
InChIInChI=1S/C17H18INO/c1-20-17-5-3-2-4-16(17)12-10-15(11-12)19-14-8-6-13(18)7-9-14/h2-9,12,15,19H,10-11H2,1H3
InChIKeyPKNTVBJGGNONJM-UHFFFAOYSA-N
MW379.24 g/mol
LogP4.66
Rot. Bonds4

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

4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline (PubChem CID 43635039) has the molecular formula C17H18INO and a molecular weight of 379.24 g/mol. Its IUPAC name is 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
PubChem CID43635039
Molecular FormulaC17H18INO
Molecular Weight379.24 g/mol
Exact Mass379.04
IUPAC Name4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
SMILESCOc1ccccc1C1CC(Nc2ccc(I)cc2)C1
InChIInChI=1S/C17H18INO/c1-20-17-5-3-2-4-16(17)12-10-15(11-12)19-14-8-6-13(18)7-9-14/h2-9,12,15,19H,10-11H2,1H3
InChIKeyPKNTVBJGGNONJM-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline?
The IUPAC name of 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline (CID 43635039) is 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline.
What is the SMILES notation for 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline?
The canonical SMILES for 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline is COc1ccccc1C1CC(Nc2ccc(I)cc2)C1.
What is the InChIKey of 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline?
The InChIKey is PKNTVBJGGNONJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO/c1-20-17-5-3-2-4-16(17)12-10-15(11-12)19-14-8-6-13(18)7-9-14/h2-9,12,15,19H,10-11H2,1H3.
What are the key properties of 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline?
4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline has a molecular weight of 379.24 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline is sourced from PubChem (CID 43635039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).