4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide

C15H21BrN2O2 — CID 107574152

IUPAC4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
SMILESCc1cc(NC(=O)C2(CN)CCOCC2)cc(C)c1Br
InChIInChI=1S/C15H21BrN2O2/c1-10-7-12(8-11(2)13(10)16)18-14(19)15(9-17)3-5-20-6-4-15/h7-8H,3-6,9,17H2,1-2H3,(H,18,19)
InChIKeyMOLPIMXBVHLACO-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.76
Rot. Bonds3

About 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide

4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide (PubChem CID 107574152) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
PubChem CID107574152
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
SMILESCc1cc(NC(=O)C2(CN)CCOCC2)cc(C)c1Br
InChIInChI=1S/C15H21BrN2O2/c1-10-7-12(8-11(2)13(10)16)18-14(19)15(9-17)3-5-20-6-4-15/h7-8H,3-6,9,17H2,1-2H3,(H,18,19)
InChIKeyMOLPIMXBVHLACO-UHFFFAOYSA-N
XLogP2.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide
CID 82868058
4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
CID 120922553
4-(aminomethyl)-N-(4-methyl-3-sulfamoylphenyl)oxane-4-carboxamide
CID 120919382
4-(aminomethyl)-N-[4-(dimethylcarbamoyl)-3-methylphenyl]oxane-4-carboxamide;hydrochloride
CID 120934587
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxan-4-amine
CID 107573137
4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride
CID 120934021
4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
CID 115439717
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
CID 115439600
1-(aminomethyl)-N-(3-fluoro-5-methylphenyl)cyclopropane-1-carboxamide
CID 115453477

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide (CID 107574152) is 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide is Cc1cc(NC(=O)C2(CN)CCOCC2)cc(C)c1Br.
What is the InChIKey of 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide?
The InChIKey is MOLPIMXBVHLACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10-7-12(8-11(2)13(10)16)18-14(19)15(9-17)3-5-20-6-4-15/h7-8H,3-6,9,17H2,1-2H3,(H,18,19).
What are the key properties of 4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide has a molecular weight of 341.25 g/mol, XLogP of 2.76, 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-bromo-3,5-dimethylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 107574152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).