N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine

C14H20INO — CID 114282912

IUPACN-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
SMILESCOC1CC(NCc2cccc(I)c2)C1(C)C
InChIInChI=1S/C14H20INO/c1-14(2)12(8-13(14)17-3)16-9-10-5-4-6-11(15)7-10/h4-7,12-13,16H,8-9H2,1-3H3
InChIKeyMZSIRJYYIBQMTN-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.19
Rot. Bonds4

About N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine

N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine (PubChem CID 114282912) has the molecular formula C14H20INO and a molecular weight of 345.22 g/mol. Its IUPAC name is N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound NameN-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
PubChem CID114282912
Molecular FormulaC14H20INO
Molecular Weight345.22 g/mol
Exact Mass345.06
IUPAC NameN-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
SMILESCOC1CC(NCc2cccc(I)c2)C1(C)C
InChIInChI=1S/C14H20INO/c1-14(2)12(8-13(14)17-3)16-9-10-5-4-6-11(15)7-10/h4-7,12-13,16H,8-9H2,1-3H3
InChIKeyMZSIRJYYIBQMTN-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine (CID 114282912) is N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine is COC1CC(NCc2cccc(I)c2)C1(C)C.
What is the InChIKey of N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
The InChIKey is MZSIRJYYIBQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO/c1-14(2)12(8-13(14)17-3)16-9-10-5-4-6-11(15)7-10/h4-7,12-13,16H,8-9H2,1-3H3.
What are the key properties of N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine?
N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine has a molecular weight of 345.22 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 114282912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).