4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride

C15H22BrClN2O3 — CID 120930166

IUPAC4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)C2(CN)CCOCC2)cc1Br.Cl
InChIInChI=1S/C15H21BrN2O3.ClH/c1-20-13-3-2-11(8-12(13)16)9-18-14(19)15(10-17)4-6-21-7-5-15;/h2-3,8H,4-7,9-10,17H2,1H3,(H,18,19);1H
InChIKeyFJEZCGWOYOPXLJ-UHFFFAOYSA-N
MW393.71 g/mol
LogP2.25
Rot. Bonds5

About 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120930166) has the molecular formula C15H22BrClN2O3 and a molecular weight of 393.71 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
PubChem CID120930166
Molecular FormulaC15H22BrClN2O3
Molecular Weight393.71 g/mol
Exact Mass392.05
IUPAC Name4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)C2(CN)CCOCC2)cc1Br.Cl
InChIInChI=1S/C15H21BrN2O3.ClH/c1-20-13-3-2-11(8-12(13)16)9-18-14(19)15(10-17)4-6-21-7-5-15;/h2-3,8H,4-7,9-10,17H2,1H3,(H,18,19);1H
InChIKeyFJEZCGWOYOPXLJ-UHFFFAOYSA-N
XLogP2.25
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.71
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116603234
4-(aminomethyl)-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]oxane-4-carboxamide
CID 120922707
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
4-(aminomethyl)-N-[(2-methoxy-4-pyridinyl)methyl]oxane-4-carboxamide
CID 62993317
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-[(6-methoxy-3-pyridinyl)methyl]oxane-4-carboxamide
CID 62993835
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
CID 120927015
4-(aminomethyl)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120930282
1-(aminomethyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80588402
4-(aminomethyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]oxane-4-carboxamide
CID 120919849
4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120932991

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride (CID 120930166) is 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride is COc1ccc(CNC(=O)C2(CN)CCOCC2)cc1Br.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is FJEZCGWOYOPXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3.ClH/c1-20-13-3-2-11(8-12(13)16)9-18-14(19)15(10-17)4-6-21-7-5-15;/h2-3,8H,4-7,9-10,17H2,1H3,(H,18,19);1H.
What are the key properties of 4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 393.71 g/mol, XLogP of 2.25, 5 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-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120930166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).