N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline

C17H17ClIN — CID 43716337

IUPACN-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NC2CC(c3ccc(Cl)cc3)C2)cc1I
InChIInChI=1S/C17H17ClIN/c1-11-2-7-15(10-17(11)19)20-16-8-13(9-16)12-3-5-14(18)6-4-12/h2-7,10,13,16,20H,8-9H2,1H3
InChIKeyOHYQPONWIVVBFV-UHFFFAOYSA-N
MW397.69 g/mol
LogP5.61
Rot. Bonds3

About N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline

N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline (PubChem CID 43716337) has the molecular formula C17H17ClIN and a molecular weight of 397.69 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline
PubChem CID43716337
Molecular FormulaC17H17ClIN
Molecular Weight397.69 g/mol
Exact Mass397.01
IUPAC NameN-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline
SMILESCc1ccc(NC2CC(c3ccc(Cl)cc3)C2)cc1I
InChIInChI=1S/C17H17ClIN/c1-11-2-7-15(10-17(11)19)20-16-8-13(9-16)12-3-5-14(18)6-4-12/h2-7,10,13,16,20H,8-9H2,1H3
InChIKeyOHYQPONWIVVBFV-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 55.61
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

3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43716332
N-[3-(4-chlorophenyl)cyclobutyl]-3-iodoaniline
CID 43635060
3-chloro-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43632833
N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline
CID 43717158
2-chloro-4-[[3-(4-chlorophenyl)cyclobutyl]amino]phenol
CID 107678521
2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline
CID 104726394
N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine
CID 43687886
N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline
CID 63478390
4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline
CID 43633029
4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine
CID 79731241
5-[[3-(4-chlorophenyl)cyclobutyl]amino]-1-methylpyridin-2-one
CID 60932166
N-(3-ethylcyclopentyl)-3-iodo-4-methylaniline
CID 64502521

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline (CID 43716337) is N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline is Cc1ccc(NC2CC(c3ccc(Cl)cc3)C2)cc1I.
What is the InChIKey of N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline?
The InChIKey is OHYQPONWIVVBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClIN/c1-11-2-7-15(10-17(11)19)20-16-8-13(9-16)12-3-5-14(18)6-4-12/h2-7,10,13,16,20H,8-9H2,1H3.
What are the key properties of N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline?
N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline has a molecular weight of 397.69 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 43716337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).