2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone

C15H22N2O3 — CID 62988279

IUPAC2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(C(=O)COc2ccc(CN)cc2)CCCO1
InChIInChI=1S/C15H22N2O3/c1-12-10-17(7-2-8-19-12)15(18)11-20-14-5-3-13(9-16)4-6-14/h3-6,12H,2,7-11,16H2,1H3
InChIKeyZJFFJSPMFIUJBD-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.16
Rot. Bonds4

About 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone

2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 62988279) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
PubChem CID62988279
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(C(=O)COc2ccc(CN)cc2)CCCO1
InChIInChI=1S/C15H22N2O3/c1-12-10-17(7-2-8-19-12)15(18)11-20-14-5-3-13(9-16)4-6-14/h3-6,12H,2,7-11,16H2,1H3
InChIKeyZJFFJSPMFIUJBD-UHFFFAOYSA-N
XLogP1.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814
2-(4-chlorophenoxy)-1-(2-methylmorpholin-4-yl)ethanone
CID 52985807
2-(4-fluorophenoxy)-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 94527179
2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
CID 63622570
(2S)-2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,4-oxazepane-4-carboxamide
CID 125155597
2-[4-(4-fluorobenzoyl)phenoxy]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 30036278
2-[4-(aminomethyl)phenoxy]-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63605026
N-[4-[2-(2-methylmorpholin-4-yl)-2-oxoethoxy]phenyl]acetamide
CID 51293775
2-[4-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530186
2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 28744964
2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 119037619
1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
CID 62987229

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone (CID 62988279) is 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone is CC1CN(C(=O)COc2ccc(CN)cc2)CCCO1.
What is the InChIKey of 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is ZJFFJSPMFIUJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-10-17(7-2-8-19-12)15(18)11-20-14-5-3-13(9-16)4-6-14/h3-6,12H,2,7-11,16H2,1H3.
What are the key properties of 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 278.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 62988279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).