4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide

C13H17IN2O2 — CID 113310082

IUPAC4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(I)cc2)CCOCC1
InChIInChI=1S/C13H17IN2O2/c14-10-1-3-11(4-2-10)16-12(17)13(9-15)5-7-18-8-6-13/h1-4H,5-9,15H2,(H,16,17)
InChIKeyGRMKOTLTXCLXRV-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.99
Rot. Bonds3

About 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide

4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide (PubChem CID 113310082) has the molecular formula C13H17IN2O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
PubChem CID113310082
Molecular FormulaC13H17IN2O2
Molecular Weight360.20 g/mol
Exact Mass360.03
IUPAC Name4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(I)cc2)CCOCC1
InChIInChI=1S/C13H17IN2O2/c14-10-1-3-11(4-2-10)16-12(17)13(9-15)5-7-18-8-6-13/h1-4H,5-9,15H2,(H,16,17)
InChIKeyGRMKOTLTXCLXRV-UHFFFAOYSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
CID 115439018
4-(aminomethyl)-N-[4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922928
4-(aminomethyl)-N-thiophen-3-yloxane-4-carboxamide;hydrochloride
CID 120933240
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide
CID 120939966
4-(aminomethyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120923003
4-(aminomethyl)-N-[4-[2-(diethylamino)-2-oxoethyl]phenyl]oxane-4-carboxamide
CID 120922745
4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926631
5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid
CID 115439810
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939965
4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 120917251

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide (CID 113310082) is 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide is NCC1(C(=O)Nc2ccc(I)cc2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide?
The InChIKey is GRMKOTLTXCLXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2/c14-10-1-3-11(4-2-10)16-12(17)13(9-15)5-7-18-8-6-13/h1-4H,5-9,15H2,(H,16,17).
What are the key properties of 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide has a molecular weight of 360.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide is sourced from PubChem (CID 113310082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).