4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide

C14H19BrN2O3 — CID 82868058

IUPAC4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1cc(Br)cc(NC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C14H19BrN2O3/c1-19-12-7-10(15)6-11(8-12)17-13(18)14(9-16)2-4-20-5-3-14/h6-8H,2-5,9,16H2,1H3,(H,17,18)
InChIKeyUNVJTUOORGBTOJ-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.15
Rot. Bonds4

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

4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide (PubChem CID 82868058) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide
PubChem CID82868058
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1cc(Br)cc(NC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C14H19BrN2O3/c1-19-12-7-10(15)6-11(8-12)17-13(18)14(9-16)2-4-20-5-3-14/h6-8H,2-5,9,16H2,1H3,(H,17,18)
InChIKeyUNVJTUOORGBTOJ-UHFFFAOYSA-N
XLogP2.15
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
1-(aminomethyl)-N-(3,5-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80588722
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
CID 107574152
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
4-(aminomethyl)-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 120917251
4-(aminomethyl)-N-[4-(2-methoxyphenoxy)phenyl]oxane-4-carboxamide
CID 120920350
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
2-amino-N-(3-bromo-5-methoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 82868221
methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 120921441
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide (CID 82868058) is 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide is COc1cc(Br)cc(NC(=O)C2(CN)CCOCC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is UNVJTUOORGBTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-12-7-10(15)6-11(8-12)17-13(18)14(9-16)2-4-20-5-3-14/h6-8H,2-5,9,16H2,1H3,(H,17,18).
What are the key properties of 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 82868058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).