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

C16H24N2O2 — CID 63622570

IUPAC2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
SMILESCC1CCCN(C(=O)COc2ccc(CN)cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-13-3-2-9-18(10-8-13)16(19)12-20-15-6-4-14(11-17)5-7-15/h4-7,13H,2-3,8-12,17H2,1H3
InChIKeyJCIXAAZUITWDKK-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.17
Rot. Bonds4

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

2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone (PubChem CID 63622570) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
PubChem CID63622570
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
SMILESCC1CCCN(C(=O)COc2ccc(CN)cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-13-3-2-9-18(10-8-13)16(19)12-20-15-6-4-14(11-17)5-7-15/h4-7,13H,2-3,8-12,17H2,1H3
InChIKeyJCIXAAZUITWDKK-UHFFFAOYSA-N
XLogP2.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(aminomethyl)phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 43585625
2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 28744964
4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 18166061
2-(4-aminophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 28689718
2-[4-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530186
2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62988279
ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 52890363
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 95591231
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one
CID 102888179
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone (CID 63622570) is 2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone is CC1CCCN(C(=O)COc2ccc(CN)cc2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone?
The InChIKey is JCIXAAZUITWDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13-3-2-9-18(10-8-13)16(19)12-20-15-6-4-14(11-17)5-7-15/h4-7,13H,2-3,8-12,17H2,1H3.
What are the key properties of 2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone?
2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 2.17, 4 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-(4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 63622570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).