[2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride

C16H23ClN2O4 — CID 154578356

IUPAC[2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride
SMILESCC1(C(=O)N2CCCOC(CN)C2)COc2ccccc2O1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-16(11-21-13-5-2-3-6-14(13)22-16)15(19)18-7-4-8-20-12(9-17)10-18;/h2-3,5-6,12H,4,7-11,17H2,1H3;1H
InChIKeyIGGBCYNDWORTNI-UHFFFAOYSA-N
MW342.82 g/mol
LogP1.21
Rot. Bonds2

About [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride

[2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride (PubChem CID 154578356) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride
PubChem CID154578356
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name[2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride
SMILESCC1(C(=O)N2CCCOC(CN)C2)COc2ccccc2O1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-16(11-21-13-5-2-3-6-14(13)22-16)15(19)18-7-4-8-20-12(9-17)10-18;/h2-3,5-6,12H,4,7-11,17H2,1H3;1H
InChIKeyIGGBCYNDWORTNI-UHFFFAOYSA-N
XLogP1.21
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone
CID 164637343
[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 170896979
[2-(aminomethyl)morpholin-4-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106892186
[(2S)-2-(aminomethyl)morpholin-4-yl]-(2-fluorophenyl)methanone
CID 42252423
[2-(aminomethyl)morpholin-4-yl]-naphthalen-1-ylmethanone
CID 61339139
2-(aminomethyl)-N-propan-2-ylmorpholine-4-carboxamide
CID 61337402
[(2S)-2-(aminomethyl)morpholin-4-yl]-(4-methoxyphenyl)methanone
CID 42252495
[(2R)-2-(aminomethyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 42252437
[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814
[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-phenylmethanone
CID 114781933
[2-(aminomethyl)morpholin-4-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 62718398
[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120930200

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride (CID 154578356) is [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride is CC1(C(=O)N2CCCOC(CN)C2)COc2ccccc2O1.Cl.
What is the InChIKey of [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride?
The InChIKey is IGGBCYNDWORTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-16(11-21-13-5-2-3-6-14(13)22-16)15(19)18-7-4-8-20-12(9-17)10-18;/h2-3,5-6,12H,4,7-11,17H2,1H3;1H.
What are the key properties of [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride?
[2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,4-oxazepan-4-yl]-(3-methyl-2H-1,4-benzodioxin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 154578356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).