3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile

C15H21N3 — CID 56823181

IUPAC3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile
SMILESCCN(CCNCc1cccc(C#N)c1)C1CC1
InChIInChI=1S/C15H21N3/c1-2-18(15-6-7-15)9-8-17-12-14-5-3-4-13(10-14)11-16/h3-5,10,15,17H,2,6-9,12H2,1H3
InChIKeyWUPBSUMDYBRFQH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds7

About 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile

3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile (PubChem CID 56823181) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile
PubChem CID56823181
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile
SMILESCCN(CCNCc1cccc(C#N)c1)C1CC1
InChIInChI=1S/C15H21N3/c1-2-18(15-6-7-15)9-8-17-12-14-5-3-4-13(10-14)11-16/h3-5,10,15,17H,2,6-9,12H2,1H3
InChIKeyWUPBSUMDYBRFQH-UHFFFAOYSA-N
XLogP2.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.13
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 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile (CID 56823181) is 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile is CCN(CCNCc1cccc(C#N)c1)C1CC1.
What is the InChIKey of 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile?
The InChIKey is WUPBSUMDYBRFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-2-18(15-6-7-15)9-8-17-12-14-5-3-4-13(10-14)11-16/h3-5,10,15,17H,2,6-9,12H2,1H3.
What are the key properties of 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile?
3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]benzonitrile is sourced from PubChem (CID 56823181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).