2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile

C14H18N2O2 — CID 62963106

IUPAC2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile
SMILESCC(NC1CCCC1C#N)c1cc(O)ccc1O
InChIInChI=1S/C14H18N2O2/c1-9(12-7-11(17)5-6-14(12)18)16-13-4-2-3-10(13)8-15/h5-7,9-10,13,16-18H,2-4H2,1H3
InChIKeyLGWNVCSUNHEOOU-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.44
Rot. Bonds3

About 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile

2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile (PubChem CID 62963106) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile
PubChem CID62963106
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile
SMILESCC(NC1CCCC1C#N)c1cc(O)ccc1O
InChIInChI=1S/C14H18N2O2/c1-9(12-7-11(17)5-6-14(12)18)16-13-4-2-3-10(13)8-15/h5-7,9-10,13,16-18H,2-4H2,1H3
InChIKeyLGWNVCSUNHEOOU-UHFFFAOYSA-N
XLogP2.44
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-fluorophenyl)ethylamino]cyclopentane-1-carbonitrile
CID 55154369
2-[1-(2,5-dichlorophenyl)ethylamino]cyclopentane-1-carbonitrile
CID 62962007
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]cyclopentane-1-carbonitrile
CID 81352755
2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carbonitrile
CID 63868107
2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81386978
2-(1-thiophen-3-ylethylamino)cyclopentane-1-carbonitrile
CID 62841523
2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile
CID 55151977
cis-(1S,2S)-2-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 94580452
trans-(1R,2S)-2-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 94580454
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81351968
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]cyclopentane-1-carbonitrile
CID 81365434
2-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexane-1-carbonitrile
CID 81357000

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile?
The IUPAC name of 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile (CID 62963106) is 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile is CC(NC1CCCC1C#N)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile?
The InChIKey is LGWNVCSUNHEOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(12-7-11(17)5-6-14(12)18)16-13-4-2-3-10(13)8-15/h5-7,9-10,13,16-18H,2-4H2,1H3.
What are the key properties of 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile?
2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dihydroxyphenyl)ethylamino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 62963106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).