1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one

C13H19N3O — CID 55134887

IUPAC1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESNCc1ccccc1CN1CCNC(=O)CC1
InChIInChI=1S/C13H19N3O/c14-9-11-3-1-2-4-12(11)10-16-7-5-13(17)15-6-8-16/h1-4H,5-10,14H2,(H,15,17)
InChIKeyQROSVSGZYOWZNG-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.47
Rot. Bonds3

About 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one

1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 55134887) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID55134887
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESNCc1ccccc1CN1CCNC(=O)CC1
InChIInChI=1S/C13H19N3O/c14-9-11-3-1-2-4-12(11)10-16-7-5-13(17)15-6-8-16/h1-4H,5-10,14H2,(H,15,17)
InChIKeyQROSVSGZYOWZNG-UHFFFAOYSA-N
XLogP0.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 55134887) is 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one is NCc1ccccc1CN1CCNC(=O)CC1.
What is the InChIKey of 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is QROSVSGZYOWZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c14-9-11-3-1-2-4-12(11)10-16-7-5-13(17)15-6-8-16/h1-4H,5-10,14H2,(H,15,17).
What are the key properties of 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one?
1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 233.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55134887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).