3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile

C10H12BrN3 — CID 104776572

IUPAC3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1ccncc1Br
InChIInChI=1S/C10H12BrN3/c1-8(3-5-12)14(2)10-4-6-13-7-9(10)11/h4,6-8H,3H2,1-2H3
InChIKeyBJICICUZFSFJFA-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.58
Rot. Bonds3

About 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile

3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile (PubChem CID 104776572) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile
PubChem CID104776572
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1ccncc1Br
InChIInChI=1S/C10H12BrN3/c1-8(3-5-12)14(2)10-4-6-13-7-9(10)11/h4,6-8H,3H2,1-2H3
InChIKeyBJICICUZFSFJFA-UHFFFAOYSA-N
XLogP2.58
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-[(5-bromo-3-pyridinyl)-methylamino]butanenitrile
CID 104531758
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
3-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
3-bromo-N-methyl-N-prop-2-ynylpyridin-4-amine
CID 104778581
3-[methyl-(1-methylimidazo[4,5-c]pyridin-4-yl)amino]butanenitrile
CID 103385220
3-[(3-bromo-4-pyridinyl)-cyclopropylamino]propanenitrile
CID 104776567
2-[(3-bromo-4-pyridinyl)-ethylamino]-N,N-dimethylacetamide
CID 104778072
3-[2-(chloromethyl)-N-methylanilino]butanenitrile
CID 63223475
2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]ethanol
CID 104777752

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile?
The IUPAC name of 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile (CID 104776572) is 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile is CC(CC#N)N(C)c1ccncc1Br.
What is the InChIKey of 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile?
The InChIKey is BJICICUZFSFJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c1-8(3-5-12)14(2)10-4-6-13-7-9(10)11/h4,6-8H,3H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile?
3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile has a molecular weight of 254.13 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile is sourced from PubChem (CID 104776572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).