2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile

C12H12ClN5 — CID 1275941

IUPAC2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile
SMILESCCNC(NCc1ccc(Cl)nc1)=C(C#N)C#N
InChIInChI=1S/C12H12ClN5/c1-2-16-12(10(5-14)6-15)18-8-9-3-4-11(13)17-7-9/h3-4,7,16,18H,2,8H2,1H3
InChIKeyNFYPYYRAJDFMED-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.69
Rot. Bonds5

About 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile

2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile (PubChem CID 1275941) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile
PubChem CID1275941
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile
SMILESCCNC(NCc1ccc(Cl)nc1)=C(C#N)C#N
InChIInChI=1S/C12H12ClN5/c1-2-16-12(10(5-14)6-15)18-8-9-3-4-11(13)17-7-9/h3-4,7,16,18H,2,8H2,1H3
InChIKeyNFYPYYRAJDFMED-UHFFFAOYSA-N
XLogP1.69
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
CID 6511667
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
CID 163533915
CID 163533915
N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
CID 90853819
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
CID 11807316
propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate
CID 3678074
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245271
(6-chloro-3-pyridinyl)methyl cyanate
CID 171428640
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
CID 87549308
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile (CID 1275941) is 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile is CCNC(NCc1ccc(Cl)nc1)=C(C#N)C#N.
What is the InChIKey of 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile?
The InChIKey is NFYPYYRAJDFMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-2-16-12(10(5-14)6-15)18-8-9-3-4-11(13)17-7-9/h3-4,7,16,18H,2,8H2,1H3.
What are the key properties of 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile?
2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile has a molecular weight of 261.72 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile is sourced from PubChem (CID 1275941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).