3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile

C21H26N2 — CID 142237675

IUPAC3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile
SMILESCCCN(CC)CCCc1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C21H26N2/c1-3-14-23(4-2)15-6-8-18-10-12-20(13-11-18)21-9-5-7-19(16-21)17-22/h5,7,9-13,16H,3-4,6,8,14-15H2,1-2H3
InChIKeyUXUGCFCLEKATGB-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.89
Rot. Bonds8

About 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile

3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile (PubChem CID 142237675) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile
PubChem CID142237675
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile
SMILESCCCN(CC)CCCc1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C21H26N2/c1-3-14-23(4-2)15-6-8-18-10-12-20(13-11-18)21-9-5-7-19(16-21)17-22/h5,7,9-13,16H,3-4,6,8,14-15H2,1-2H3
InChIKeyUXUGCFCLEKATGB-UHFFFAOYSA-N
XLogP4.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
3-[4-(ethoxymethyl)phenyl]benzonitrile
CID 139818129
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 54912123
3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile
CID 142248026
3-[3-(2-bromoethyl)phenyl]benzonitrile
CID 175237983
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea
CID 59037402
3-(4-dodecylphenyl)-N,N-dimethylaniline
CID 57074168
3-[methyl(4-phenylbutyl)amino]benzonitrile
CID 114333608
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile (CID 142237675) is 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile is CCCN(CC)CCCc1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile?
The InChIKey is UXUGCFCLEKATGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-3-14-23(4-2)15-6-8-18-10-12-20(13-11-18)21-9-5-7-19(16-21)17-22/h5,7,9-13,16H,3-4,6,8,14-15H2,1-2H3.
What are the key properties of 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile?
3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile has a molecular weight of 306.45 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[ethyl(propyl)amino]propyl]phenyl]benzonitrile is sourced from PubChem (CID 142237675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).