4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile

C17H27N3O — CID 103188933

IUPAC4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile
SMILESCCN(CCCOc1ccc(C#N)cc1)C(C)CN(C)C
InChIInChI=1S/C17H27N3O/c1-5-20(15(2)14-19(3)4)11-6-12-21-17-9-7-16(13-18)8-10-17/h7-10,15H,5-6,11-12,14H2,1-4H3
InChIKeyZWTRGFQRYNNPPG-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.60
Rot. Bonds9

About 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile

4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile (PubChem CID 103188933) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile
PubChem CID103188933
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile
SMILESCCN(CCCOc1ccc(C#N)cc1)C(C)CN(C)C
InChIInChI=1S/C17H27N3O/c1-5-20(15(2)14-19(3)4)11-6-12-21-17-9-7-16(13-18)8-10-17/h7-10,15H,5-6,11-12,14H2,1-4H3
InChIKeyZWTRGFQRYNNPPG-UHFFFAOYSA-N
XLogP2.60
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile
CID 142802588
4-[3-[cyclopropylmethyl(propan-2-yl)amino]propoxy]benzonitrile
CID 60967322
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]benzonitrile
CID 79477641
2-(4-cyanophenoxy)-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide
CID 103188840
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720
1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
CID 70074611
4-decoxybenzonitrile
CID 19021371
4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 54942841
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile
CID 103188917
4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63956799
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
CID 88918404
CID 88918404

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile (CID 103188933) is 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile is CCN(CCCOc1ccc(C#N)cc1)C(C)CN(C)C.
What is the InChIKey of 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile?
The InChIKey is ZWTRGFQRYNNPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-20(15(2)14-19(3)4)11-6-12-21-17-9-7-16(13-18)8-10-17/h7-10,15H,5-6,11-12,14H2,1-4H3.
What are the key properties of 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile?
4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile has a molecular weight of 289.42 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile is sourced from PubChem (CID 103188933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).