1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone

C15H23N3O2 — CID 65340739

IUPAC1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(C)=O)CC2)cc1CN
InChIInChI=1S/C15H23N3O2/c1-12(19)18-7-5-17(6-8-18)11-13-3-4-15(20-2)14(9-13)10-16/h3-4,9H,5-8,10-11,16H2,1-2H3
InChIKeyLCQPDTQIYHTFHM-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.82
Rot. Bonds4

About 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 65340739) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone
PubChem CID65340739
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(C)=O)CC2)cc1CN
InChIInChI=1S/C15H23N3O2/c1-12(19)18-7-5-17(6-8-18)11-13-3-4-15(20-2)14(9-13)10-16/h3-4,9H,5-8,10-11,16H2,1-2H3
InChIKeyLCQPDTQIYHTFHM-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 65338758
[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341079
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxyphenyl]methanamine
CID 65340796
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 84754851
[2-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341268
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
2-[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797239
1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9474993
[2-methoxy-5-[(4-propylazepan-1-yl)methyl]phenyl]methanamine
CID 65338957

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone (CID 65340739) is 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone is COc1ccc(CN2CCN(C(C)=O)CC2)cc1CN.
What is the InChIKey of 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is LCQPDTQIYHTFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(19)18-7-5-17(6-8-18)11-13-3-4-15(20-2)14(9-13)10-16/h3-4,9H,5-8,10-11,16H2,1-2H3.
What are the key properties of 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 277.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(aminomethyl)-4-methoxyphenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 65340739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).