4-[(4-iodophenyl)methyl]azepane

C13H18IN — CID 83262135

IUPAC4-[(4-iodophenyl)methyl]azepane
SMILESIc1ccc(CC2CCCNCC2)cc1
InChIInChI=1S/C13H18IN/c14-13-5-3-12(4-6-13)10-11-2-1-8-15-9-7-11/h3-6,11,15H,1-2,7-10H2
InChIKeyLWQREIPPTNFGFQ-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.22
Rot. Bonds2

About 4-[(4-iodophenyl)methyl]azepane

4-[(4-iodophenyl)methyl]azepane (PubChem CID 83262135) has the molecular formula C13H18IN and a molecular weight of 315.20 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methyl]azepane.

Molecular Properties

Compound Name4-[(4-iodophenyl)methyl]azepane
PubChem CID83262135
Molecular FormulaC13H18IN
Molecular Weight315.20 g/mol
Exact Mass315.05
IUPAC Name4-[(4-iodophenyl)methyl]azepane
SMILESIc1ccc(CC2CCCNCC2)cc1
InChIInChI=1S/C13H18IN/c14-13-5-3-12(4-6-13)10-11-2-1-8-15-9-7-11/h3-6,11,15H,1-2,7-10H2
InChIKeyLWQREIPPTNFGFQ-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.22
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-(azepan-4-ylmethyl)phenol
CID 83261604
4-[(4-pyrrolidin-3-ylphenyl)methyl]piperidine
CID 116988438
4-[(3,4-dichlorophenyl)methyl]azepane
CID 83261164
4-[[4-(fluoromethyl)phenyl]methyl]piperidine
CID 84675538
4-(piperidin-4-ylmethyl)phenol
CID 17039495
4-[(3-bromo-4-fluorophenyl)methyl]azepane
CID 83262334
4-(piperidin-4-ylmethyl)benzonitrile
CID 11644367
3-[4-(piperidin-3-ylmethyl)phenyl]piperidine
CID 116988274
3-(azepan-4-ylmethyl)phenol
CID 83261812
N,N-dimethyl-4-(piperidin-4-ylmethyl)aniline
CID 15296936
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446
4-[[4-(methoxymethyl)phenyl]methyl]piperidine
CID 84786985

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methyl]azepane?
The IUPAC name of 4-[(4-iodophenyl)methyl]azepane (CID 83262135) is 4-[(4-iodophenyl)methyl]azepane.
What is the SMILES notation for 4-[(4-iodophenyl)methyl]azepane?
The canonical SMILES for 4-[(4-iodophenyl)methyl]azepane is Ic1ccc(CC2CCCNCC2)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methyl]azepane?
The InChIKey is LWQREIPPTNFGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN/c14-13-5-3-12(4-6-13)10-11-2-1-8-15-9-7-11/h3-6,11,15H,1-2,7-10H2.
What are the key properties of 4-[(4-iodophenyl)methyl]azepane?
4-[(4-iodophenyl)methyl]azepane has a molecular weight of 315.20 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methyl]azepane is sourced from PubChem (CID 83262135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).