4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile

C16H22N2O — CID 63956799

IUPAC4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
SMILESCCN(CCCOc1ccc(C#N)cc1)CC1CC1
InChIInChI=1S/C16H22N2O/c1-2-18(13-15-4-5-15)10-3-11-19-16-8-6-14(12-17)7-9-16/h6-9,15H,2-5,10-11,13H2,1H3
InChIKeyCCFAOPOKCHEJOF-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.06
Rot. Bonds8

About 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile

4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile (PubChem CID 63956799) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
PubChem CID63956799
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
SMILESCCN(CCCOc1ccc(C#N)cc1)CC1CC1
InChIInChI=1S/C16H22N2O/c1-2-18(13-15-4-5-15)10-3-11-19-16-8-6-14(12-17)7-9-16/h6-9,15H,2-5,10-11,13H2,1H3
InChIKeyCCFAOPOKCHEJOF-UHFFFAOYSA-N
XLogP3.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63955781
3-[4-(aminomethyl)phenoxy]-N-(cyclopropylmethyl)-N-ethylpropan-1-amine
CID 63954103
4-[3-[cyclopropylmethyl(propan-2-yl)amino]propoxy]benzonitrile
CID 60967322
4-[[cyclopropylmethyl(ethyl)amino]methyl]benzonitrile
CID 63957000
3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
CID 107398684
1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
CID 70074611
4-[2-[cyclopentyl(ethyl)amino]ethoxy]benzonitrile
CID 43541120
4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611129
N-ethyl-3-(4-fluorophenoxy)-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106614892
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]benzonitrile
CID 79477641
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile (CID 63956799) is 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile is CCN(CCCOc1ccc(C#N)cc1)CC1CC1.
What is the InChIKey of 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile?
The InChIKey is CCFAOPOKCHEJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-18(13-15-4-5-15)10-3-11-19-16-8-6-14(12-17)7-9-16/h6-9,15H,2-5,10-11,13H2,1H3.
What are the key properties of 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile?
4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 63956799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).