3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile

C21H24N2O — CID 57129541

IUPAC3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile
SMILESCNC(CCCc1ccccc1)(Oc1cccc(C#N)c1)C1CC1
InChIInChI=1S/C21H24N2O/c1-23-21(19-12-13-19,14-6-10-17-7-3-2-4-8-17)24-20-11-5-9-18(15-20)16-22/h2-5,7-9,11,15,19,23H,6,10,12-14H2,1H3
InChIKeyCDCKXQWLXSVKAD-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.29
Rot. Bonds8

About 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile

3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile (PubChem CID 57129541) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile.

Molecular Properties

Compound Name3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile
PubChem CID57129541
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile
SMILESCNC(CCCc1ccccc1)(Oc1cccc(C#N)c1)C1CC1
InChIInChI=1S/C21H24N2O/c1-23-21(19-12-13-19,14-6-10-17-7-3-2-4-8-17)24-20-11-5-9-18(15-20)16-22/h2-5,7-9,11,15,19,23H,6,10,12-14H2,1H3
InChIKeyCDCKXQWLXSVKAD-UHFFFAOYSA-N
XLogP4.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile?
The IUPAC name of 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile (CID 57129541) is 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile.
What is the SMILES notation for 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile?
The canonical SMILES for 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile is CNC(CCCc1ccccc1)(Oc1cccc(C#N)c1)C1CC1.
What is the InChIKey of 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile?
The InChIKey is CDCKXQWLXSVKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-23-21(19-12-13-19,14-6-10-17-7-3-2-4-8-17)24-20-11-5-9-18(15-20)16-22/h2-5,7-9,11,15,19,23H,6,10,12-14H2,1H3.
What are the key properties of 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile?
3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile has a molecular weight of 320.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclopropyl-1-(methylamino)-4-phenylbutoxy]benzonitrile is sourced from PubChem (CID 57129541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).