4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide

C13H16ClIN2O2 — CID 107625438

IUPAC4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(Cl)cc2I)CCOCC1
InChIInChI=1S/C13H16ClIN2O2/c14-9-1-2-11(10(15)7-9)17-12(18)13(8-16)3-5-19-6-4-13/h1-2,7H,3-6,8,16H2,(H,17,18)
InChIKeyUVESHLHUHMKLLC-UHFFFAOYSA-N
MW394.64 g/mol
LogP2.64
Rot. Bonds3

About 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide

4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide (PubChem CID 107625438) has the molecular formula C13H16ClIN2O2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide
PubChem CID107625438
Molecular FormulaC13H16ClIN2O2
Molecular Weight394.64 g/mol
Exact Mass393.99
IUPAC Name4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(Cl)cc2I)CCOCC1
InChIInChI=1S/C13H16ClIN2O2/c14-9-1-2-11(10(15)7-9)17-12(18)13(8-16)3-5-19-6-4-13/h1-2,7H,3-6,8,16H2,(H,17,18)
InChIKeyUVESHLHUHMKLLC-UHFFFAOYSA-N
XLogP2.64
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 52.64
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

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-chlorobenzoic acid
CID 115439336
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
CID 115439349
1-(aminomethyl)-N-(4-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 115452488
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
CID 115438925
4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
CID 107744257
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268
1-(aminomethyl)-N-(2,5-dichlorophenyl)cycloheptane-1-carboxamide
CID 115443708
4-(aminomethyl)-N-(2-carbamoylphenyl)oxane-4-carboxamide
CID 115438930
1-(aminomethyl)-N-(2-chloro-4-iodophenyl)cyclobutane-1-carboxamide
CID 113311601
4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
CID 115439486

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide (CID 107625438) is 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide is NCC1(C(=O)Nc2ccc(Cl)cc2I)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide?
The InChIKey is UVESHLHUHMKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O2/c14-9-1-2-11(10(15)7-9)17-12(18)13(8-16)3-5-19-6-4-13/h1-2,7H,3-6,8,16H2,(H,17,18).
What are the key properties of 4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide has a molecular weight of 394.64 g/mol, XLogP of 2.64, 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-chloro-2-iodophenyl)oxane-4-carboxamide is sourced from PubChem (CID 107625438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).