3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile

C15H20N2O — CID 64904843

IUPAC3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCOCCCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H20N2O/c1-18-9-5-8-17-14-10-15(11-14,12-16)13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-11H2,1H3
InChIKeyKHOIRWFVRDXZHC-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.24
Rot. Bonds6

About 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile

3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64904843) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID64904843
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCOCCCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H20N2O/c1-18-9-5-8-17-14-10-15(11-14,12-16)13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-11H2,1H3
InChIKeyKHOIRWFVRDXZHC-UHFFFAOYSA-N
XLogP2.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.24
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-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile (CID 64904843) is 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile is COCCCNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is KHOIRWFVRDXZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-18-9-5-8-17-14-10-15(11-14,12-16)13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-11H2,1H3.
What are the key properties of 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile?
3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylamino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64904843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).