3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile

C13H18BrN3 — CID 107081792

IUPAC3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ncc(CBr)cc1C
InChIInChI=1S/C13H18BrN3/c1-4-17(9-10(2)7-15)13-11(3)5-12(6-14)8-16-13/h5,8,10H,4,6,9H2,1-3H3
InChIKeyNPSAWQVVQLSRFY-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.27
Rot. Bonds5

About 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile

3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 107081792) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile
PubChem CID107081792
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ncc(CBr)cc1C
InChIInChI=1S/C13H18BrN3/c1-4-17(9-10(2)7-15)13-11(3)5-12(6-14)8-16-13/h5,8,10H,4,6,9H2,1-3H3
InChIKeyNPSAWQVVQLSRFY-UHFFFAOYSA-N
XLogP3.27
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-difluoro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 112675420
3-[ethyl-(3-methylpyrazin-2-yl)amino]-2-methylpropanenitrile
CID 83065176
5-(aminomethyl)-N-ethyl-3-methyl-N-(2-methylbutyl)pyridin-2-amine
CID 80635400
3-[(5-bromopyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 66343198
5-(bromomethyl)-N,3-dimethyl-N-(4-methylpentan-2-yl)pyridin-2-amine
CID 107081935
5-(bromomethyl)-N,3-dimethyl-N-(3-methylbutyl)pyridin-2-amine
CID 107081147
3-[ethyl-[2-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanenitrile
CID 80805778
5-(aminomethyl)-N-ethyl-N-(2-ethylbutyl)-3-methylpyridin-2-amine
CID 80629781
N-ethyl-N-(2-ethylbutyl)-3-methyl-5-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 80632647
5-(2-aminoethyl)-N-ethyl-N-(2-ethylbutyl)-3-methylpyridin-2-amine
CID 80634153
3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
CID 79172605
3-[(5-aminopyrazin-2-yl)-ethylamino]-2-methylpropanenitrile
CID 80653025

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile (CID 107081792) is 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1ncc(CBr)cc1C.
What is the InChIKey of 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is NPSAWQVVQLSRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-4-17(9-10(2)7-15)13-11(3)5-12(6-14)8-16-13/h5,8,10H,4,6,9H2,1-3H3.
What are the key properties of 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile?
3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 296.21 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 107081792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).