2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone

C17H26N2O2 — CID 104688680

IUPAC2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone
SMILESCCC1CCCCCN1C(=O)COc1ccc(CN)cc1
InChIInChI=1S/C17H26N2O2/c1-2-15-6-4-3-5-11-19(15)17(20)13-21-16-9-7-14(12-18)8-10-16/h7-10,15H,2-6,11-13,18H2,1H3
InChIKeyQMQVXKGFYYOUSI-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.71
Rot. Bonds5

About 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone

2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone (PubChem CID 104688680) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone
PubChem CID104688680
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone
SMILESCCC1CCCCCN1C(=O)COc1ccc(CN)cc1
InChIInChI=1S/C17H26N2O2/c1-2-15-6-4-3-5-11-19(15)17(20)13-21-16-9-7-14(12-18)8-10-16/h7-10,15H,2-6,11-13,18H2,1H3
InChIKeyQMQVXKGFYYOUSI-UHFFFAOYSA-N
XLogP2.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7931483
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-ethoxyphenoxy)ethanone;hydrochloride
CID 119468043
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119631366
2-[2-(aminomethyl)phenoxy]-1-(2-ethylpiperidin-1-yl)ethanone
CID 43266232
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2376311
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
2-(3-aminophenoxy)-1-(2-ethylpyrrolidin-1-yl)ethanone
CID 61103114
1-[(2R)-2-ethylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 95253981
N-[4-(aminomethyl)phenyl]-2-ethylazepane-1-carboxamide
CID 104690862
ethyl 2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetate
CID 70735433
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone (CID 104688680) is 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone is CCC1CCCCCN1C(=O)COc1ccc(CN)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone?
The InChIKey is QMQVXKGFYYOUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-15-6-4-3-5-11-19(15)17(20)13-21-16-9-7-14(12-18)8-10-16/h7-10,15H,2-6,11-13,18H2,1H3.
What are the key properties of 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone?
2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone is sourced from PubChem (CID 104688680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).