1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane

C13H20BrN3 — CID 104812641

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCC1CN(Cc2cncc(Br)c2)C(C)CCN1
InChIInChI=1S/C13H20BrN3/c1-10-8-17(11(2)3-4-16-10)9-12-5-13(14)7-15-6-12/h5-7,10-11,16H,3-4,8-9H2,1-2H3
InChIKeyJLQFYTYWYQVECT-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.42
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane

1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane (PubChem CID 104812641) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane
PubChem CID104812641
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCC1CN(Cc2cncc(Br)c2)C(C)CCN1
InChIInChI=1S/C13H20BrN3/c1-10-8-17(11(2)3-4-16-10)9-12-5-13(14)7-15-6-12/h5-7,10-11,16H,3-4,8-9H2,1-2H3
InChIKeyJLQFYTYWYQVECT-UHFFFAOYSA-N
XLogP2.42
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane (CID 104812641) is 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane is CC1CN(Cc2cncc(Br)c2)C(C)CCN1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane?
The InChIKey is JLQFYTYWYQVECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-10-8-17(11(2)3-4-16-10)9-12-5-13(14)7-15-6-12/h5-7,10-11,16H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane?
1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane has a molecular weight of 298.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 104812641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).