2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile

C13H16N2O2 — CID 55151977

IUPAC2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1NCc1ccc(O)cc1O
InChIInChI=1S/C13H16N2O2/c14-7-9-2-1-3-12(9)15-8-10-4-5-11(16)6-13(10)17/h4-6,9,12,15-17H,1-3,8H2
InChIKeyFBSDHBAGFXPUFI-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.88
Rot. Bonds3

About 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile

2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile (PubChem CID 55151977) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile
PubChem CID55151977
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1NCc1ccc(O)cc1O
InChIInChI=1S/C13H16N2O2/c14-7-9-2-1-3-12(9)15-8-10-4-5-11(16)6-13(10)17/h4-6,9,12,15-17H,1-3,8H2
InChIKeyFBSDHBAGFXPUFI-UHFFFAOYSA-N
XLogP1.88
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile?
The IUPAC name of 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile (CID 55151977) is 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile is N#CC1CCCC1NCc1ccc(O)cc1O.
What is the InChIKey of 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile?
The InChIKey is FBSDHBAGFXPUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-7-9-2-1-3-12(9)15-8-10-4-5-11(16)6-13(10)17/h4-6,9,12,15-17H,1-3,8H2.
What are the key properties of 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile?
2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 55151977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).