2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile

C16H20N2O — CID 106169750

IUPAC2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCCC2=CCCC2)cc1
InChIInChI=1S/C16H20N2O/c17-10-12-19-16-7-5-15(6-8-16)13-18-11-9-14-3-1-2-4-14/h3,5-8,18H,1-2,4,9,11-13H2
InChIKeyGYMCPNMFOCTQIL-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.18
Rot. Bonds7

About 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile

2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile (PubChem CID 106169750) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile
PubChem CID106169750
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCCC2=CCCC2)cc1
InChIInChI=1S/C16H20N2O/c17-10-12-19-16-7-5-15(6-8-16)13-18-11-9-14-3-1-2-4-14/h3,5-8,18H,1-2,4,9,11-13H2
InChIKeyGYMCPNMFOCTQIL-UHFFFAOYSA-N
XLogP3.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.18
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

4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 28620853
2-(cyclopenten-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 103845268
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
2-(cyclopenten-1-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 106169984
2-[4-[(2-cyclopentyloxyethylamino)methyl]phenoxy]acetonitrile
CID 63825153
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 63882721
2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine
CID 94074436
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 43221883
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 103845317
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
2-[4-[(pent-3-ynylamino)methyl]phenoxy]acetonitrile
CID 116643067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile (CID 106169750) is 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile is N#CCOc1ccc(CNCCC2=CCCC2)cc1.
What is the InChIKey of 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile?
The InChIKey is GYMCPNMFOCTQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c17-10-12-19-16-7-5-15(6-8-16)13-18-11-9-14-3-1-2-4-14/h3,5-8,18H,1-2,4,9,11-13H2.
What are the key properties of 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile?
2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 106169750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).