5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile

C16H20N2O — CID 103845317

IUPAC5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCCC2=CCCC2)cc1C#N
InChIInChI=1S/C16H20N2O/c1-19-16-7-6-14(10-15(16)11-17)12-18-9-8-13-4-2-3-5-13/h4,6-7,10,18H,2-3,5,8-9,12H2,1H3
InChIKeyLYLFMLGMXQVIPF-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.16
Rot. Bonds6

About 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile

5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile (PubChem CID 103845317) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
PubChem CID103845317
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCCC2=CCCC2)cc1C#N
InChIInChI=1S/C16H20N2O/c1-19-16-7-6-14(10-15(16)11-17)12-18-9-8-13-4-2-3-5-13/h4,6-7,10,18H,2-3,5,8-9,12H2,1H3
InChIKeyLYLFMLGMXQVIPF-UHFFFAOYSA-N
XLogP3.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210009
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 28620853
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
CID 65340802
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306
3-[(3-cyano-4-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65341239
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 63882721
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile (CID 103845317) is 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile is COc1ccc(CNCCC2=CCCC2)cc1C#N.
What is the InChIKey of 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is LYLFMLGMXQVIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-19-16-7-6-14(10-15(16)11-17)12-18-9-8-13-4-2-3-5-13/h4,6-7,10,18H,2-3,5,8-9,12H2,1H3.
What are the key properties of 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile?
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 103845317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).