1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one

C13H19N3O — CID 107105692

IUPAC1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one
SMILESCc1cccc(CN)c1N1CCNC(=O)CC1
InChIInChI=1S/C13H19N3O/c1-10-3-2-4-11(9-14)13(10)16-7-5-12(17)15-6-8-16/h2-4H,5-9,14H2,1H3,(H,15,17)
InChIKeyYOFXYGOLXQLGSF-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.78
Rot. Bonds2

About 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one

1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one (PubChem CID 107105692) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one
PubChem CID107105692
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one
SMILESCc1cccc(CN)c1N1CCNC(=O)CC1
InChIInChI=1S/C13H19N3O/c1-10-3-2-4-11(9-14)13(10)16-7-5-12(17)15-6-8-16/h2-4H,5-9,14H2,1H3,(H,15,17)
InChIKeyYOFXYGOLXQLGSF-UHFFFAOYSA-N
XLogP0.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 107106863
1-(2-ethyl-6-methylphenyl)piperidin-4-one
CID 117028332
1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 55134887
[3-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 107105483
1-[4-(aminomethyl)-2,6-difluorophenyl]-1,4-diazepan-5-one
CID 63077166
1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one
CID 81299535
[2-(2,6-dimethylthiomorpholin-4-yl)-3-methylphenyl]methanamine
CID 107105724
1-[5-(aminomethyl)furan-2-yl]-1,4-diazepan-5-one
CID 82507761
[2-(4-cyclopentylpiperazin-1-yl)-3-methylphenyl]methanamine
CID 107105667
1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025
1-[2-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
CID 63004166

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one (CID 107105692) is 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one is Cc1cccc(CN)c1N1CCNC(=O)CC1.
What is the InChIKey of 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one?
The InChIKey is YOFXYGOLXQLGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-3-2-4-11(9-14)13(10)16-7-5-12(17)15-6-8-16/h2-4H,5-9,14H2,1H3,(H,15,17).
What are the key properties of 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one?
1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one has a molecular weight of 233.31 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 107105692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).