4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile

C14H13ClN4 — CID 90176609

IUPAC4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile
SMILESN#Cc1ccc(CCNc2cc(Cl)ncc2N)cc1
InChIInChI=1S/C14H13ClN4/c15-14-7-13(12(17)9-19-14)18-6-5-10-1-3-11(8-16)4-2-10/h1-4,7,9H,5-6,17H2,(H,18,19)
InChIKeyBTNRZGMAFQCJMA-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.84
Rot. Bonds4

About 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile

4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile (PubChem CID 90176609) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile
PubChem CID90176609
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile
SMILESN#Cc1ccc(CCNc2cc(Cl)ncc2N)cc1
InChIInChI=1S/C14H13ClN4/c15-14-7-13(12(17)9-19-14)18-6-5-10-1-3-11(8-16)4-2-10/h1-4,7,9H,5-6,17H2,(H,18,19)
InChIKeyBTNRZGMAFQCJMA-UHFFFAOYSA-N
XLogP2.84
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile (CID 90176609) is 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile is N#Cc1ccc(CCNc2cc(Cl)ncc2N)cc1.
What is the InChIKey of 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile?
The InChIKey is BTNRZGMAFQCJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c15-14-7-13(12(17)9-19-14)18-6-5-10-1-3-11(8-16)4-2-10/h1-4,7,9H,5-6,17H2,(H,18,19).
What are the key properties of 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile?
4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 90176609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).