4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile

C16H23N3 — CID 56827354

IUPAC4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile
SMILESCC(C)N(CCNCc1ccc(C#N)cc1)C1CC1
InChIInChI=1S/C16H23N3/c1-13(2)19(16-7-8-16)10-9-18-12-15-5-3-14(11-17)4-6-15/h3-6,13,16,18H,7-10,12H2,1-2H3
InChIKeyCADROJGRPPSTIV-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.52
Rot. Bonds7

About 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile

4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile (PubChem CID 56827354) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile
PubChem CID56827354
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile
SMILESCC(C)N(CCNCc1ccc(C#N)cc1)C1CC1
InChIInChI=1S/C16H23N3/c1-13(2)19(16-7-8-16)10-9-18-12-15-5-3-14(11-17)4-6-15/h3-6,13,16,18H,7-10,12H2,1-2H3
InChIKeyCADROJGRPPSTIV-UHFFFAOYSA-N
XLogP2.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile?
The IUPAC name of 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile (CID 56827354) is 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile is CC(C)N(CCNCc1ccc(C#N)cc1)C1CC1.
What is the InChIKey of 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile?
The InChIKey is CADROJGRPPSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-13(2)19(16-7-8-16)10-9-18-12-15-5-3-14(11-17)4-6-15/h3-6,13,16,18H,7-10,12H2,1-2H3.
What are the key properties of 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile?
4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclopropyl(propan-2-yl)amino]ethylamino]methyl]benzonitrile is sourced from PubChem (CID 56827354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).