1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione

C11H13N3O2 — CID 74849531

IUPAC1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione
SMILESNc1cccc(CN2CCC(=O)NC2=O)c1
InChIInChI=1S/C11H13N3O2/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-3,6H,4-5,7,12H2,(H,13,15,16)
InChIKeySCLLVRNRHDGRFG-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.71
Rot. Bonds2

About 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione

1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 74849531) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione
PubChem CID74849531
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione
SMILESNc1cccc(CN2CCC(=O)NC2=O)c1
InChIInChI=1S/C11H13N3O2/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-3,6H,4-5,7,12H2,(H,13,15,16)
InChIKeySCLLVRNRHDGRFG-UHFFFAOYSA-N
XLogP0.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-aminophenyl)methyl]-3-methylimidazolidin-2-one
CID 62491832
1-[(2,6-difluorophenyl)methyl]-1,3-diazinane-2,4-dione
CID 85448287
2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde
CID 166947635
1-[(4-tert-butylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 73198120
4-[(3-aminophenyl)methyl]morpholin-3-one
CID 79468791
3-(azepan-1-ylmethyl)aniline
CID 6484183
1-[(2-bromophenyl)methyl]-1,3-diazinane-2,4-dione
CID 76907862
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
CID 15495103
1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 58293892
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
2-[(3-aminophenyl)methyl]-1H-pyrazol-5-one
CID 89158594
1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510947

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione (CID 74849531) is 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione is Nc1cccc(CN2CCC(=O)NC2=O)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is SCLLVRNRHDGRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-3,6H,4-5,7,12H2,(H,13,15,16).
What are the key properties of 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione?
1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 219.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 74849531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).