3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile

C16H22N2O — CID 107270220

IUPAC3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCC(O)CCCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H22N2O/c1-13(19)6-5-9-18-15-10-16(11-15,12-17)14-7-3-2-4-8-14/h2-4,7-8,13,15,18-19H,5-6,9-11H2,1H3
InChIKeyVRLVQRRWPCEYDQ-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.36
Rot. Bonds6

About 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile

3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile (PubChem CID 107270220) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile
PubChem CID107270220
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile
SMILESCC(O)CCCNC1CC(C#N)(c2ccccc2)C1
InChIInChI=1S/C16H22N2O/c1-13(19)6-5-9-18-15-10-16(11-15,12-17)14-7-3-2-4-8-14/h2-4,7-8,13,15,18-19H,5-6,9-11H2,1H3
InChIKeyVRLVQRRWPCEYDQ-UHFFFAOYSA-N
XLogP2.36
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
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-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile (CID 107270220) is 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile is CC(O)CCCNC1CC(C#N)(c2ccccc2)C1.
What is the InChIKey of 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile?
The InChIKey is VRLVQRRWPCEYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(19)6-5-9-18-15-10-16(11-15,12-17)14-7-3-2-4-8-14/h2-4,7-8,13,15,18-19H,5-6,9-11H2,1H3.
What are the key properties of 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile?
3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypentylamino)-1-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 107270220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).