2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile

C15H15ClN4 — CID 107061358

IUPAC2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCC(N)c2ccccc2)c1Cl
InChIInChI=1S/C15H15ClN4/c16-14-12(10-17)6-8-19-15(14)20-9-7-13(18)11-4-2-1-3-5-11/h1-6,8,13H,7,9,18H2,(H,19,20)
InChIKeyWTUBHEGXIIBJCN-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.11
Rot. Bonds5

About 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile

2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile (PubChem CID 107061358) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile
PubChem CID107061358
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCC(N)c2ccccc2)c1Cl
InChIInChI=1S/C15H15ClN4/c16-14-12(10-17)6-8-19-15(14)20-9-7-13(18)11-4-2-1-3-5-11/h1-6,8,13H,7,9,18H2,(H,19,20)
InChIKeyWTUBHEGXIIBJCN-UHFFFAOYSA-N
XLogP3.11
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile?
The IUPAC name of 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile (CID 107061358) is 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile?
The canonical SMILES for 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile is N#Cc1ccnc(NCCC(N)c2ccccc2)c1Cl.
What is the InChIKey of 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile?
The InChIKey is WTUBHEGXIIBJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c16-14-12(10-17)6-8-19-15(14)20-9-7-13(18)11-4-2-1-3-5-11/h1-6,8,13H,7,9,18H2,(H,19,20).
What are the key properties of 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile?
2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile has a molecular weight of 286.77 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-phenylpropyl)amino]-3-chloropyridine-4-carbonitrile is sourced from PubChem (CID 107061358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).