3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline

C18H20IN — CID 43716332

IUPAC3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
SMILESCc1ccc(C2CC(Nc3ccc(C)c(I)c3)C2)cc1
InChIInChI=1S/C18H20IN/c1-12-3-6-14(7-4-12)15-9-17(10-15)20-16-8-5-13(2)18(19)11-16/h3-8,11,15,17,20H,9-10H2,1-2H3
InChIKeyFTYKFOSONBLSGV-UHFFFAOYSA-N
MW377.27 g/mol
LogP5.27
Rot. Bonds3

About 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline

3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline (PubChem CID 43716332) has the molecular formula C18H20IN and a molecular weight of 377.27 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
PubChem CID43716332
Molecular FormulaC18H20IN
Molecular Weight377.27 g/mol
Exact Mass377.06
IUPAC Name3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
SMILESCc1ccc(C2CC(Nc3ccc(C)c(I)c3)C2)cc1
InChIInChI=1S/C18H20IN/c1-12-3-6-14(7-4-12)15-9-17(10-15)20-16-8-5-13(2)18(19)11-16/h3-8,11,15,17,20H,9-10H2,1-2H3
InChIKeyFTYKFOSONBLSGV-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline
CID 43716337
3-chloro-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43632833
4-[[3-(4-methylphenyl)cyclobutyl]amino]phenol
CID 43742864
2-fluoro-4-[[3-(4-methylphenyl)cyclobutyl]amino]phenol
CID 64795009
3-fluoro-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43633451
3-bromo-5-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 107582526
3-N,3-N-dimethyl-1-N-[3-(4-methylphenyl)cyclobutyl]benzene-1,3-diamine
CID 115376368
2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile
CID 43686969
4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine
CID 79731241
N-[3-(4-methylphenyl)cyclobutyl]thiophen-3-amine
CID 66350147
N-(3-ethylcyclopentyl)-3-iodo-4-methylaniline
CID 64502521
3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid
CID 43635181

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline?
The IUPAC name of 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline (CID 43716332) is 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline?
The canonical SMILES for 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline is Cc1ccc(C2CC(Nc3ccc(C)c(I)c3)C2)cc1.
What is the InChIKey of 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline?
The InChIKey is FTYKFOSONBLSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN/c1-12-3-6-14(7-4-12)15-9-17(10-15)20-16-8-5-13(2)18(19)11-16/h3-8,11,15,17,20H,9-10H2,1-2H3.
What are the key properties of 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline?
3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline has a molecular weight of 377.27 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline is sourced from PubChem (CID 43716332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).