[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone

C15H23N3O — CID 80504854

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(C)CC2CN)c1C
InChIInChI=1S/C15H23N3O/c1-11-5-4-6-14(12(11)2)15(19)18-8-7-17(3)10-13(18)9-16/h4-6,13H,7-10,16H2,1-3H3
InChIKeyBOXNQQJRERWSHB-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.02
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone (PubChem CID 80504854) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
PubChem CID80504854
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(C)CC2CN)c1C
InChIInChI=1S/C15H23N3O/c1-11-5-4-6-14(12(11)2)15(19)18-8-7-17(3)10-13(18)9-16/h4-6,13H,7-10,16H2,1-3H3
InChIKeyBOXNQQJRERWSHB-UHFFFAOYSA-N
XLogP1.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 80504066
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 80504806
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80503914
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 80504849
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 80504134
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 104872380

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone (CID 80504854) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone is Cc1cccc(C(=O)N2CCN(C)CC2CN)c1C.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone?
The InChIKey is BOXNQQJRERWSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-11-5-4-6-14(12(11)2)15(19)18-8-7-17(3)10-13(18)9-16/h4-6,13H,7-10,16H2,1-3H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone has a molecular weight of 261.37 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone is sourced from PubChem (CID 80504854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).