2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile

C18H26N2O — CID 103913730

IUPAC2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NCCCC1CCCC1)c1ccc(OCC#N)cc1
InChIInChI=1S/C18H26N2O/c1-15(20-13-4-7-16-5-2-3-6-16)17-8-10-18(11-9-17)21-14-12-19/h8-11,15-16,20H,2-7,13-14H2,1H3
InChIKeyZTPCFEUUSRGYTD-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile

2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile (PubChem CID 103913730) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
PubChem CID103913730
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NCCCC1CCCC1)c1ccc(OCC#N)cc1
InChIInChI=1S/C18H26N2O/c1-15(20-13-4-7-16-5-2-3-6-16)17-8-10-18(11-9-17)21-14-12-19/h8-11,15-16,20H,2-7,13-14H2,1H3
InChIKeyZTPCFEUUSRGYTD-UHFFFAOYSA-N
XLogP4.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-[4-[1-[(3-methylcyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103883947
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674
2-[4-[1-[(4-hydroxycyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 106126098
N-(2-cyclopentylethyl)-1-[4-(2-methylpropoxy)phenyl]ethanamine
CID 63450652
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
2-[4-[1-[(2-ethylcyclohexyl)amino]ethyl]phenoxy]acetonitrile
CID 43784266
2-[1-[4-(cyanomethoxy)phenyl]ethylamino]cyclopentane-1-carbonitrile
CID 62960931
2-[4-[1-[(1-cyclopropylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103922020
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103921936

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile (CID 103913730) is 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile is CC(NCCCC1CCCC1)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is ZTPCFEUUSRGYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-15(20-13-4-7-16-5-2-3-6-16)17-8-10-18(11-9-17)21-14-12-19/h8-11,15-16,20H,2-7,13-14H2,1H3.
What are the key properties of 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 286.42 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 103913730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).