N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C14H18INO — CID 64865047

IUPACN-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(I)cc2)C2CCOC21
InChIInChI=1S/C14H18INO/c1-14(2)12(11-7-8-17-13(11)14)16-10-5-3-9(15)4-6-10/h3-6,11-13,16H,7-8H2,1-2H3
InChIKeyUPVPMZXOCTXSKN-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.52
Rot. Bonds2

About N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64865047) has the molecular formula C14H18INO and a molecular weight of 343.21 g/mol. Its IUPAC name is N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64865047
Molecular FormulaC14H18INO
Molecular Weight343.21 g/mol
Exact Mass343.04
IUPAC NameN-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(I)cc2)C2CCOC21
InChIInChI=1S/C14H18INO/c1-14(2)12(11-7-8-17-13(11)14)16-10-5-3-9(15)4-6-10/h3-6,11-13,16H,7-8H2,1-2H3
InChIKeyUPVPMZXOCTXSKN-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-N-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
CID 64862917
7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872042
N-(4-fluoro-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862761
N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864459
N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863597
N-(4-methoxy-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863144
N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865255
N-(3-fluoro-5-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79054635
N-[4-[(dimethylamino)methyl]phenyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865374
(1S,5R,6R)-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 95241136
N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-fluorophenyl]acetamide
CID 64863306

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64865047) is N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2ccc(I)cc2)C2CCOC21.
What is the InChIKey of N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is UPVPMZXOCTXSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO/c1-14(2)12(11-7-8-17-13(11)14)16-10-5-3-9(15)4-6-10/h3-6,11-13,16H,7-8H2,1-2H3.
What are the key properties of N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 343.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64865047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).