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

C15H23N3O2 — CID 28744964

IUPAC2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)COc2ccc(CN)cc2)CC1
InChIInChI=1S/C15H23N3O2/c1-17-7-2-8-18(10-9-17)15(19)12-20-14-5-3-13(11-16)4-6-14/h3-6H,2,7-12,16H2,1H3
InChIKeyXEGZHRIUHGTKMZ-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.69
Rot. Bonds4

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

2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 28744964) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID28744964
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)COc2ccc(CN)cc2)CC1
InChIInChI=1S/C15H23N3O2/c1-17-7-2-8-18(10-9-17)15(19)12-20-14-5-3-13(11-16)4-6-14/h3-6H,2,7-12,16H2,1H3
InChIKeyXEGZHRIUHGTKMZ-UHFFFAOYSA-N
XLogP0.69
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)-2-(4-propoxyphenoxy)ethanone
CID 112791371
4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one
CID 102888179
2-[4-(aminomethyl)phenoxy]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63603463
2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
CID 63622570
2-[4-(aminomethyl)phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 43585625
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-(3-aminopropyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 170879092
2-[4-(methylamino)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 54909269
2-[4-(aminomethyl)phenoxy]-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63605026
2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 61389168
2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62988279

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 28744964) is 2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)COc2ccc(CN)cc2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is XEGZHRIUHGTKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-7-2-8-18(10-9-17)15(19)12-20-14-5-3-13(11-16)4-6-14/h3-6H,2,7-12,16H2,1H3.
What are the key properties of 2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 277.37 g/mol, XLogP of 0.69, 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-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 28744964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).