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

C14H19BrN2O3 — CID 82867312

IUPAC4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1cc(NC(=O)C2(CN)CCOCC2)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-19-12-8-10(2-3-11(12)15)17-13(18)14(9-16)4-6-20-7-5-14/h2-3,8H,4-7,9,16H2,1H3,(H,17,18)
InChIKeyNSBAHMVTASZEKK-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.15
Rot. Bonds4

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

4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide (PubChem CID 82867312) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
PubChem CID82867312
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1cc(NC(=O)C2(CN)CCOCC2)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-19-12-8-10(2-3-11(12)15)17-13(18)14(9-16)4-6-20-7-5-14/h2-3,8H,4-7,9,16H2,1H3,(H,17,18)
InChIKeyNSBAHMVTASZEKK-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-[4-(ethylsulfonylamino)-3-methoxyphenyl]oxane-4-carboxamide
CID 120926434
4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
CID 115439717
4-(aminomethyl)-N-[4-(2-methoxyphenoxy)phenyl]oxane-4-carboxamide
CID 120920350
4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide
CID 82868058
4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
4-(aminomethyl)-N-(4-methyl-3-sulfamoylphenyl)oxane-4-carboxamide
CID 120919382
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
CID 107574152
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
1-(aminomethyl)-N-(3-ethoxy-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 115452599
1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)cycloheptane-1-carboxamide
CID 114839160
4-(aminomethyl)-N-(4-methoxy-3-pyridinyl)oxane-4-carboxamide
CID 120940433

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide (CID 82867312) is 4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide is COc1cc(NC(=O)C2(CN)CCOCC2)ccc1Br.
What is the InChIKey of 4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is NSBAHMVTASZEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-12-8-10(2-3-11(12)15)17-13(18)14(9-16)4-6-20-7-5-14/h2-3,8H,4-7,9,16H2,1H3,(H,17,18).
What are the key properties of 4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(4-bromo-3-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-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 82867312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).