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

C12H16BrN3O — CID 82795326

IUPAC1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one
SMILESNCc1ccc(N2CCNC(=O)CC2)c(Br)c1
InChIInChI=1S/C12H16BrN3O/c13-10-7-9(8-14)1-2-11(10)16-5-3-12(17)15-4-6-16/h1-2,7H,3-6,8,14H2,(H,15,17)
InChIKeySNZRMAHIIDSLTQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.23
Rot. Bonds2

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

1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one (PubChem CID 82795326) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one
PubChem CID82795326
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one
SMILESNCc1ccc(N2CCNC(=O)CC2)c(Br)c1
InChIInChI=1S/C12H16BrN3O/c13-10-7-9(8-14)1-2-11(10)16-5-3-12(17)15-4-6-16/h1-2,7H,3-6,8,14H2,(H,15,17)
InChIKeySNZRMAHIIDSLTQ-UHFFFAOYSA-N
XLogP1.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one (CID 82795326) is 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one is NCc1ccc(N2CCNC(=O)CC2)c(Br)c1.
What is the InChIKey of 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one?
The InChIKey is SNZRMAHIIDSLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-10-7-9(8-14)1-2-11(10)16-5-3-12(17)15-4-6-16/h1-2,7H,3-6,8,14H2,(H,15,17).
What are the key properties of 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one?
1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one has a molecular weight of 298.18 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 82795326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).