1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine

C17H28IN — CID 70222965

IUPAC1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
SMILESCC(C)CC(N(C)C)C1(C2=CCC(I)C=C2)CCC1
InChIInChI=1S/C17H28IN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-8,13,15-16H,5,9-12H2,1-4H3
InChIKeyMHZGTUHUZRDDBC-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.82
Rot. Bonds5

About 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine

1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine (PubChem CID 70222965) has the molecular formula C17H28IN and a molecular weight of 373.32 g/mol. Its IUPAC name is 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
PubChem CID70222965
Molecular FormulaC17H28IN
Molecular Weight373.32 g/mol
Exact Mass373.13
IUPAC Name1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
SMILESCC(C)CC(N(C)C)C1(C2=CCC(I)C=C2)CCC1
InChIInChI=1S/C17H28IN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-8,13,15-16H,5,9-12H2,1-4H3
InChIKeyMHZGTUHUZRDDBC-UHFFFAOYSA-N
XLogP4.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.82
H-Bond Donors ≤ 50
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-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The IUPAC name of 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine (CID 70222965) is 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine.
What is the SMILES notation for 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The canonical SMILES for 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine is CC(C)CC(N(C)C)C1(C2=CCC(I)C=C2)CCC1.
What is the InChIKey of 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The InChIKey is MHZGTUHUZRDDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28IN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-8,13,15-16H,5,9-12H2,1-4H3.
What are the key properties of 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine has a molecular weight of 373.32 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-iodocyclohexa-1,5-dien-1-yl)cyclobutyl]-N,N,3-trimethylbutan-1-amine is sourced from PubChem (CID 70222965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).