4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione

C14H19N3O2 — CID 66075711

IUPAC4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1Cc1cccc(CN)c1
InChIInChI=1S/C14H19N3O2/c1-14(2)13(19)16-12(18)9-17(14)8-11-5-3-4-10(6-11)7-15/h3-6H,7-9,15H2,1-2H3,(H,16,18,19)
InChIKeyKYVQCISWJPTKJK-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.38
Rot. Bonds3

About 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione

4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075711) has the molecular formula C14H19N3O2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075711
Molecular FormulaC14H19N3O2
Molecular Weight261.33 g/mol
Exact Mass261.15
IUPAC Name4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1Cc1cccc(CN)c1
InChIInChI=1S/C14H19N3O2/c1-14(2)13(19)16-12(18)9-17(14)8-11-5-3-4-10(6-11)7-15/h3-6H,7-9,15H2,1-2H3,(H,16,18,19)
InChIKeyKYVQCISWJPTKJK-UHFFFAOYSA-N
XLogP0.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione
CID 66082913
4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66076108
4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075303
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66074560
3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-2,6-dione
CID 66074649
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699342
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzohydrazide
CID 66074446
2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115462958
4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075598
1-[[3-(aminomethyl)phenyl]methyl]-4,4-dimethylpiperidine-2,6-dione
CID 55155375
3-[[3-(aminomethyl)phenyl]methyl]-1-methylimidazolidine-2,4-dione
CID 28824030
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 66076326

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione (CID 66075711) is 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1Cc1cccc(CN)c1.
What is the InChIKey of 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is KYVQCISWJPTKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2)13(19)16-12(18)9-17(14)8-11-5-3-4-10(6-11)7-15/h3-6H,7-9,15H2,1-2H3,(H,16,18,19).
What are the key properties of 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione?
4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 261.33 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).