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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Related Compounds

[1-[(5-bromo-3-pyridinyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 104798108
3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64870565
3,7-dimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64870371
3-bromo-5-[(2,6-dimethylpiperidin-1-yl)methyl]pyridine
CID 115618842
1-[(4-ethylphenyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64869776
1-[(5-bromo-3-pyridinyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
CID 104812598
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 104810261
1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine
CID 104812447
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione
CID 113456029
7-[(5-bromo-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 130956415
1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyrrolidin-3-ol
CID 130770082
3-bromo-5-[(2-propan-2-ylpyrrolidin-1-yl)methyl]pyridine
CID 115593313

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).