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

C14H21N3O2 — CID 102888419

IUPAC4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
SMILESCOc1ccc(CN)c(N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C14H21N3O2/c1-16-6-3-7-17(10-14(16)18)13-8-12(19-2)5-4-11(13)9-15/h4-5,8H,3,6-7,9-10,15H2,1-2H3
InChIKeyLHFDUTOBBJXFFL-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.82
Rot. Bonds3

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

4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888419) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888419
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one
SMILESCOc1ccc(CN)c(N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C14H21N3O2/c1-16-6-3-7-17(10-14(16)18)13-8-12(19-2)5-4-11(13)9-15/h4-5,8H,3,6-7,9-10,15H2,1-2H3
InChIKeyLHFDUTOBBJXFFL-UHFFFAOYSA-N
XLogP0.82
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one (CID 102888419) is 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one is COc1ccc(CN)c(N2CCCN(C)C(=O)C2)c1.
What is the InChIKey of 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is LHFDUTOBBJXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-6-3-7-17(10-14(16)18)13-8-12(19-2)5-4-11(13)9-15/h4-5,8H,3,6-7,9-10,15H2,1-2H3.
What are the key properties of 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one?
4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-methoxyphenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).