3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile

C10H13BrN4 — CID 63225630

IUPAC3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1ncc(Br)cc1N
InChIInChI=1S/C10H13BrN4/c1-7(3-4-12)15(2)10-9(13)5-8(11)6-14-10/h5-7H,3,13H2,1-2H3
InChIKeyZXJVAKVWACIYHC-UHFFFAOYSA-N
MW269.15 g/mol
LogP2.16
Rot. Bonds3

About 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile

3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile (PubChem CID 63225630) has the molecular formula C10H13BrN4 and a molecular weight of 269.15 g/mol. Its IUPAC name is 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile
PubChem CID63225630
Molecular FormulaC10H13BrN4
Molecular Weight269.15 g/mol
Exact Mass268.03
IUPAC Name3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1ncc(Br)cc1N
InChIInChI=1S/C10H13BrN4/c1-7(3-4-12)15(2)10-9(13)5-8(11)6-14-10/h5-7H,3,13H2,1-2H3
InChIKeyZXJVAKVWACIYHC-UHFFFAOYSA-N
XLogP2.16
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile?
The IUPAC name of 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile (CID 63225630) is 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile is CC(CC#N)N(C)c1ncc(Br)cc1N.
What is the InChIKey of 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile?
The InChIKey is ZXJVAKVWACIYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4/c1-7(3-4-12)15(2)10-9(13)5-8(11)6-14-10/h5-7H,3,13H2,1-2H3.
What are the key properties of 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile?
3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile has a molecular weight of 269.15 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-bromo-2-pyridinyl)-methylamino]butanenitrile is sourced from PubChem (CID 63225630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).