methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate

C15H23N3O2 — CID 80505658

IUPACmethyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C)CC2CN)cc1
InChIInChI=1S/C15H23N3O2/c1-17-7-8-18(14(9-16)11-17)10-12-3-5-13(6-4-12)15(19)20-2/h3-6,14H,7-11,16H2,1-2H3
InChIKeyVRNHWFFDOQQQNH-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.55
Rot. Bonds4

About methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate

methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate (PubChem CID 80505658) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate
PubChem CID80505658
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C)CC2CN)cc1
InChIInChI=1S/C15H23N3O2/c1-17-7-8-18(14(9-16)11-17)10-12-3-5-13(6-4-12)15(19)20-2/h3-6,14H,7-11,16H2,1-2H3
InChIKeyVRNHWFFDOQQQNH-UHFFFAOYSA-N
XLogP0.55
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505171
[4-methyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]methanamine
CID 80505367
[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanamine
CID 80504637
methyl 3-[2-(aminomethyl)-4-methylpiperazin-1-yl]propanoate
CID 80506811
[1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80504679
[1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-methylpiperazin-2-yl]methanamine
CID 80506903
2-[1-[(4-chlorophenyl)methyl]-4-methylpiperazin-2-yl]acetamide
CID 69355303
methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135182157
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505653
[1-[(4-bromo-3-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 81436014
ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate
CID 80506842

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate (CID 80505658) is methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(C)CC2CN)cc1.
What is the InChIKey of methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate?
The InChIKey is VRNHWFFDOQQQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-7-8-18(14(9-16)11-17)10-12-3-5-13(6-4-12)15(19)20-2/h3-6,14H,7-11,16H2,1-2H3.
What are the key properties of methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate has a molecular weight of 277.37 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 80505658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).