4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile

C18H23N5 — CID 176990321

IUPAC4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile
SMILESCC(CNCCCNc1cccnc1N)c1ccc(C#N)cc1
InChIInChI=1S/C18H23N5/c1-14(16-7-5-15(12-19)6-8-16)13-21-9-3-11-22-17-4-2-10-23-18(17)20/h2,4-8,10,14,21-22H,3,9,11,13H2,1H3,(H2,20,23)
InChIKeyBTLOVRXCLHZWQB-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.73
Rot. Bonds8

About 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile

4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile (PubChem CID 176990321) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile
PubChem CID176990321
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile
SMILESCC(CNCCCNc1cccnc1N)c1ccc(C#N)cc1
InChIInChI=1S/C18H23N5/c1-14(16-7-5-15(12-19)6-8-16)13-21-9-3-11-22-17-4-2-10-23-18(17)20/h2,4-8,10,14,21-22H,3,9,11,13H2,1H3,(H2,20,23)
InChIKeyBTLOVRXCLHZWQB-UHFFFAOYSA-N
XLogP2.73
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile (CID 176990321) is 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile is CC(CNCCCNc1cccnc1N)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile?
The InChIKey is BTLOVRXCLHZWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-14(16-7-5-15(12-19)6-8-16)13-21-9-3-11-22-17-4-2-10-23-18(17)20/h2,4-8,10,14,21-22H,3,9,11,13H2,1H3,(H2,20,23).
What are the key properties of 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile?
4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile has a molecular weight of 309.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]benzonitrile is sourced from PubChem (CID 176990321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).