3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine

C14H23BrN4 — CID 79712364

IUPAC3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1cc(Br)cnc1N1CCCN(CCCN)CC1
InChIInChI=1S/C14H23BrN4/c1-12-10-13(15)11-17-14(12)19-7-3-6-18(8-9-19)5-2-4-16/h10-11H,2-9,16H2,1H3
InChIKeyFWOCYNSUDMJWHT-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.01
Rot. Bonds4

About 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 79712364) has the molecular formula C14H23BrN4 and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID79712364
Molecular FormulaC14H23BrN4
Molecular Weight327.27 g/mol
Exact Mass326.11
IUPAC Name3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1cc(Br)cnc1N1CCCN(CCCN)CC1
InChIInChI=1S/C14H23BrN4/c1-12-10-13(15)11-17-14(12)19-7-3-6-18(8-9-19)5-2-4-16/h10-11H,2-9,16H2,1H3
InChIKeyFWOCYNSUDMJWHT-UHFFFAOYSA-N
XLogP2.01
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine with MolForge

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Related Compounds

3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870254
4-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 60871033
5-[4-(3,5-difluoro-2-pyridinyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 115993891
2-[4-(5-bromo-3-chloro-2-pyridinyl)piperazin-1-yl]ethanamine
CID 103582181
3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 61225492
2-[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]butan-1-amine
CID 79713125
2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 103580213
3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 62734905
3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870068
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 106997338
4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]butan-1-amine
CID 62254406
2-[4-(3-bromo-5-methyl-2-pyridinyl)piperazin-1-yl]ethanamine
CID 82167516

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine (CID 79712364) is 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine is Cc1cc(Br)cnc1N1CCCN(CCCN)CC1.
What is the InChIKey of 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is FWOCYNSUDMJWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4/c1-12-10-13(15)11-17-14(12)19-7-3-6-18(8-9-19)5-2-4-16/h10-11H,2-9,16H2,1H3.
What are the key properties of 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 327.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 79712364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).