3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile

C11H14BrN3 — CID 115673209

IUPAC3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrN3/c1-2-15(5-3-4-13)9-10-6-11(12)8-14-7-10/h6-8H,2-3,5,9H2,1H3
InChIKeyPKDPXLJKYRFAII-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.58
Rot. Bonds5

About 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile

3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile (PubChem CID 115673209) has the molecular formula C11H14BrN3 and a molecular weight of 268.16 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile
PubChem CID115673209
Molecular FormulaC11H14BrN3
Molecular Weight268.16 g/mol
Exact Mass267.04
IUPAC Name3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1cncc(Br)c1
InChIInChI=1S/C11H14BrN3/c1-2-15(5-3-4-13)9-10-6-11(12)8-14-7-10/h6-8H,2-3,5,9H2,1H3
InChIKeyPKDPXLJKYRFAII-UHFFFAOYSA-N
XLogP2.58
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-3-pyridinyl)methyl-butylamino]ethanol
CID 115586341
N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 104856993
N-(2-bromoethyl)-N-[(5-bromo-3-pyridinyl)methyl]-2,2-difluoroethanamine
CID 107487738
N-benzyl-2-bromo-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104811260
N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 104798126
2-[benzyl-[(5-bromo-3-pyridinyl)methyl]amino]ethanol
CID 115610793
N-[(5-bromo-3-pyridinyl)methyl]-N-propylcyclopropanamine
CID 115611852
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
4-(5-bromo-3-pyridinyl)-N,N-diethyl-3-hydrazinylbutan-1-amine
CID 105243945
N-[(5-bromo-3-pyridinyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625380
N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine
CID 146229382
N-[(5-bromo-3-pyridinyl)methyl]-N,2-dimethylpropan-1-amine
CID 115596591

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile (CID 115673209) is 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile is CCN(CCC#N)Cc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile?
The InChIKey is PKDPXLJKYRFAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3/c1-2-15(5-3-4-13)9-10-6-11(12)8-14-7-10/h6-8H,2-3,5,9H2,1H3.
What are the key properties of 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile?
3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile has a molecular weight of 268.16 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile is sourced from PubChem (CID 115673209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).