3-(butylamino)-1-phenylcyclobutane-1-carbonitrile

C15H20N2 — CID 64905853

IUPAC3-(butylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCCCCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H20N2/c1-2-3-9-17-14-10-15(11-14,12-16)13-7-5-4-6-8-13/h4-8,14,17H,2-3,9-11H2,1H3
InChIKeyDTTRLIGTRIUVPE-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.00
Rot. Bonds5

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

3-(butylamino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 64905853) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-(butylamino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(butylamino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID64905853
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name3-(butylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCCCCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C15H20N2/c1-2-3-9-17-14-10-15(11-14,12-16)13-7-5-4-6-8-13/h4-8,14,17H,2-3,9-11H2,1H3
InChIKeyDTTRLIGTRIUVPE-UHFFFAOYSA-N
XLogP3.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(butylamino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(butylamino)-1-phenylcyclobutane-1-carbonitrile (CID 64905853) is 3-(butylamino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(butylamino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(butylamino)-1-phenylcyclobutane-1-carbonitrile is CCCCNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-(butylamino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is DTTRLIGTRIUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-2-3-9-17-14-10-15(11-14,12-16)13-7-5-4-6-8-13/h4-8,14,17H,2-3,9-11H2,1H3.
What are the key properties of 3-(butylamino)-1-phenylcyclobutane-1-carbonitrile?
3-(butylamino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 64905853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).