2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone

C14H20ClN3O2 — CID 61389168

IUPAC2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2ccc(CN)cc2Cl)CC1
InChIInChI=1S/C14H20ClN3O2/c1-17-4-6-18(7-5-17)14(19)10-20-13-3-2-11(9-16)8-12(13)15/h2-3,8H,4-7,9-10,16H2,1H3
InChIKeyZVWOCLJFAALELX-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.95
Rot. Bonds4

About 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 61389168) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID61389168
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2ccc(CN)cc2Cl)CC1
InChIInChI=1S/C14H20ClN3O2/c1-17-4-6-18(7-5-17)14(19)10-20-13-3-2-11(9-16)8-12(13)15/h2-3,8H,4-7,9-10,16H2,1H3
InChIKeyZVWOCLJFAALELX-UHFFFAOYSA-N
XLogP0.95
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 28744964
2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
CID 55147902
3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60712683
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-[4-(aminomethyl)-2-fluorophenoxy]-1-morpholin-4-ylethanone
CID 107665226
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
2-[5-(aminomethyl)-2-methylphenoxy]-1-morpholin-4-ylethanone
CID 107655594
4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 60676619
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 92647753
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 30147244
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 61389168) is 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COc2ccc(CN)cc2Cl)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZVWOCLJFAALELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-4-6-18(7-5-17)14(19)10-20-13-3-2-11(9-16)8-12(13)15/h2-3,8H,4-7,9-10,16H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 297.79 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 61389168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).