1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine

C16H23ClIN — CID 70372835

IUPAC1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1I
InChIInChI=1S/C16H23ClIN/c1-11(2)10-15(19-3)16(9-8-14(16)18)12-4-6-13(17)7-5-12/h4-7,11,14-15,19H,8-10H2,1-3H3
InChIKeyANHBTTOPCBITMT-UHFFFAOYSA-N
MW391.72 g/mol
LogP4.81
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine

1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine (PubChem CID 70372835) has the molecular formula C16H23ClIN and a molecular weight of 391.72 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine
PubChem CID70372835
Molecular FormulaC16H23ClIN
Molecular Weight391.72 g/mol
Exact Mass391.06
IUPAC Name1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1I
InChIInChI=1S/C16H23ClIN/c1-11(2)10-15(19-3)16(9-8-14(16)18)12-4-6-13(17)7-5-12/h4-7,11,14-15,19H,8-10H2,1-3H3
InChIKeyANHBTTOPCBITMT-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.72
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine?
The IUPAC name of 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine (CID 70372835) is 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine is CNC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1I.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine?
The InChIKey is ANHBTTOPCBITMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClIN/c1-11(2)10-15(19-3)16(9-8-14(16)18)12-4-6-13(17)7-5-12/h4-7,11,14-15,19H,8-10H2,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine?
1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine has a molecular weight of 391.72 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2-iodocyclobutyl]-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 70372835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).