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

C13H21BrN4 — CID 60870254

IUPAC3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C13H21BrN4/c14-12-3-4-13(16-11-12)18-8-2-7-17(9-10-18)6-1-5-15/h3-4,11H,1-2,5-10,15H2
InChIKeyXYEBSRIPZMRQOA-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.71
Rot. Bonds4

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

3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 60870254) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID60870254
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC Name3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C13H21BrN4/c14-12-3-4-13(16-11-12)18-8-2-7-17(9-10-18)6-1-5-15/h3-4,11H,1-2,5-10,15H2
InChIKeyXYEBSRIPZMRQOA-UHFFFAOYSA-N
XLogP1.71
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanamine
CID 60869692
5-[4-(5-methoxy-2-pyridinyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 106503661
3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 79712364
1-(5-bromo-2-pyridinyl)-4-methyl-1,4-diazepane
CID 59292213
1-(5-bromo-2-pyridinyl)azocane
CID 55137358
4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]butan-1-amine
CID 43252517
5-bromo-2-piperidin-1-ylpyridine;hydrochloride
CID 53217409
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate
CID 91886723
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 106997338
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 61225492
3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 62734905

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine (CID 60870254) is 3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine is NCCCN1CCCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is XYEBSRIPZMRQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c14-12-3-4-13(16-11-12)18-8-2-7-17(9-10-18)6-1-5-15/h3-4,11H,1-2,5-10,15H2.
What are the key properties of 3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 313.24 g/mol, XLogP of 1.71, 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-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 60870254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).