3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile

C17H24N2O2 — CID 43770038

IUPAC3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile
SMILESCC(NCCCOCC1CCCO1)c1cccc(C#N)c1
InChIInChI=1S/C17H24N2O2/c1-14(16-6-2-5-15(11-16)12-18)19-8-4-9-20-13-17-7-3-10-21-17/h2,5-6,11,14,17,19H,3-4,7-10,13H2,1H3
InChIKeyZXKVKLBHXQTAGX-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.79
Rot. Bonds8

About 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile

3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile (PubChem CID 43770038) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile
PubChem CID43770038
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile
SMILESCC(NCCCOCC1CCCO1)c1cccc(C#N)c1
InChIInChI=1S/C17H24N2O2/c1-14(16-6-2-5-15(11-16)12-18)19-8-4-9-20-13-17-7-3-10-21-17/h2,5-6,11,14,17,19H,3-4,7-10,13H2,1H3
InChIKeyZXKVKLBHXQTAGX-UHFFFAOYSA-N
XLogP2.79
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 81296850
N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43770023
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 106756981
5-methyl-2-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]phenol
CID 43205737
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43205741
(1R)-1-(3-fluorophenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 81364895
3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile
CID 107094098

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile (CID 43770038) is 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile is CC(NCCCOCC1CCCO1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile?
The InChIKey is ZXKVKLBHXQTAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14(16-6-2-5-15(11-16)12-18)19-8-4-9-20-13-17-7-3-10-21-17/h2,5-6,11,14,17,19H,3-4,7-10,13H2,1H3.
What are the key properties of 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile?
3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile is sourced from PubChem (CID 43770038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).