N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline

C17H17ClIN — CID 43717158

IUPACN-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline
SMILESCc1cc(I)ccc1NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H17ClIN/c1-11-8-15(19)6-7-17(11)20-16-9-13(10-16)12-2-4-14(18)5-3-12/h2-8,13,16,20H,9-10H2,1H3
InChIKeyYLTAAHWLDSKWIW-UHFFFAOYSA-N
MW397.69 g/mol
LogP5.61
Rot. Bonds3

About N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline

N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline (PubChem CID 43717158) has the molecular formula C17H17ClIN and a molecular weight of 397.69 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline
PubChem CID43717158
Molecular FormulaC17H17ClIN
Molecular Weight397.69 g/mol
Exact Mass397.01
IUPAC NameN-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline
SMILESCc1cc(I)ccc1NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H17ClIN/c1-11-8-15(19)6-7-17(11)20-16-9-13(10-16)12-2-4-14(18)5-3-12/h2-8,13,16,20H,9-10H2,1H3
InChIKeyYLTAAHWLDSKWIW-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

4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline
CID 43633029
4-iodo-2-methyl-N-(3-methylcyclobutyl)aniline
CID 103561331
2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline
CID 104726394
N-(3,5-dimethylcyclohexyl)-4-iodo-2-methylaniline
CID 64752738
N-[3-(4-chlorophenyl)cyclobutyl]-3-iodo-4-methylaniline
CID 43716337
N-[3-(4-chlorophenyl)cyclobutyl]-3-iodoaniline
CID 43635060
N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline
CID 63478390
N-[3-(4-fluorophenyl)cyclobutyl]-2,4-dimethylaniline
CID 43632560
2,5-dichloro-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43632803
1-N-(4-chloro-2-methylphenyl)cyclobutane-1,3-diamine
CID 80558984
4-chloro-2-fluoro-N-[3-(4-fluorophenyl)cyclobutyl]aniline
CID 43716640
N-[3-(4-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633620

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline?
The IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline (CID 43717158) is N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline.
What is the SMILES notation for N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline?
The canonical SMILES for N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline is Cc1cc(I)ccc1NC1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline?
The InChIKey is YLTAAHWLDSKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClIN/c1-11-8-15(19)6-7-17(11)20-16-9-13(10-16)12-2-4-14(18)5-3-12/h2-8,13,16,20H,9-10H2,1H3.
What are the key properties of N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline?
N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-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]-4-iodo-2-methylaniline is sourced from PubChem (CID 43717158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).