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

C13H19N3O2 — CID 81299535

IUPAC1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN)c(N2CCNC(=O)CC2)c1
InChIInChI=1S/C13H19N3O2/c1-18-11-3-2-10(9-14)12(8-11)16-6-4-13(17)15-5-7-16/h2-3,8H,4-7,9,14H2,1H3,(H,15,17)
InChIKeyPZEUJVPOJZPFCS-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.48
Rot. Bonds3

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

1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one (PubChem CID 81299535) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one
PubChem CID81299535
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN)c(N2CCNC(=O)CC2)c1
InChIInChI=1S/C13H19N3O2/c1-18-11-3-2-10(9-14)12(8-11)16-6-4-13(17)15-5-7-16/h2-3,8H,4-7,9,14H2,1H3,(H,15,17)
InChIKeyPZEUJVPOJZPFCS-UHFFFAOYSA-N
XLogP0.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
CID 102888419
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 106785491
2-[2-(aminomethyl)-5-methoxyphenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856938
1-[2-(aminomethyl)-6-methylphenyl]-1,4-diazepan-5-one
CID 107105692
1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one
CID 82795326
1-(4-methoxyphenyl)-1,4-diazocan-5-one
CID 117015473
1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one
CID 63069992
[4-methoxy-2-(2-methylmorpholin-4-yl)phenyl]methanamine
CID 81298189
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine
CID 81299524
[2-(2-ethylmorpholin-4-yl)-4-methoxyphenyl]methanamine
CID 81299705
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine
CID 81299811
[4-methoxy-2-(3-phenylpyrrolidin-1-yl)phenyl]methanamine
CID 81296527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one (CID 81299535) is 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one is COc1ccc(CN)c(N2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one?
The InChIKey is PZEUJVPOJZPFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-18-11-3-2-10(9-14)12(8-11)16-6-4-13(17)15-5-7-16/h2-3,8H,4-7,9,14H2,1H3,(H,15,17).
What are the key properties of 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one?
1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one has a molecular weight of 249.31 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-methoxyphenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 81299535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).