2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone

C15H23N3O — CID 81322397

IUPAC2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)Cc2ccccc2CN)CCN1C
InChIInChI=1S/C15H23N3O/c1-12-11-18(8-7-17(12)2)15(19)9-13-5-3-4-6-14(13)10-16/h3-6,12H,7-11,16H2,1-2H3
InChIKeyOLLVNTPCBSTONW-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.85
Rot. Bonds3

About 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone

2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone (PubChem CID 81322397) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone
PubChem CID81322397
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)Cc2ccccc2CN)CCN1C
InChIInChI=1S/C15H23N3O/c1-12-11-18(8-7-17(12)2)15(19)9-13-5-3-4-6-14(13)10-16/h3-6,12H,7-11,16H2,1-2H3
InChIKeyOLLVNTPCBSTONW-UHFFFAOYSA-N
XLogP0.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone (CID 81322397) is 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone is CC1CN(C(=O)Cc2ccccc2CN)CCN1C.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone?
The InChIKey is OLLVNTPCBSTONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-12-11-18(8-7-17(12)2)15(19)9-13-5-3-4-6-14(13)10-16/h3-6,12H,7-11,16H2,1-2H3.
What are the key properties of 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone?
2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone has a molecular weight of 261.37 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 81322397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).