5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

C25H33ClN2O2 — CID 67861643

IUPAC5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCOc1cc(OC)cc(C(C#N)(CCCNCCCc2cccc(Cl)c2)C(C)C)c1
InChIInChI=1S/C25H33ClN2O2/c1-19(2)25(18-27,21-15-23(29-3)17-24(16-21)30-4)11-7-13-28-12-6-9-20-8-5-10-22(26)14-20/h5,8,10,14-17,19,28H,6-7,9,11-13H2,1-4H3
InChIKeyGREAQQNJJDRKSF-UHFFFAOYSA-N
MW429.00 g/mol
LogP5.78
Rot. Bonds12

About 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 67861643) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
PubChem CID67861643
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCOc1cc(OC)cc(C(C#N)(CCCNCCCc2cccc(Cl)c2)C(C)C)c1
InChIInChI=1S/C25H33ClN2O2/c1-19(2)25(18-27,21-15-23(29-3)17-24(16-21)30-4)11-7-13-28-12-6-9-20-8-5-10-22(26)14-20/h5,8,10,14-17,19,28H,6-7,9,11-13H2,1-4H3
InChIKeyGREAQQNJJDRKSF-UHFFFAOYSA-N
XLogP5.78
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 55.78
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

5-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70439503
5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid
CID 67861543
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
CID 22158487
(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 22158456
5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 22158460
1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene
CID 131860651
N-[3-(3-chlorophenyl)propyl]-1-methoxypropan-2-amine
CID 119139076
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid
CID 22158493

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (CID 67861643) is 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is COc1cc(OC)cc(C(C#N)(CCCNCCCc2cccc(Cl)c2)C(C)C)c1.
What is the InChIKey of 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is GREAQQNJJDRKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-19(2)25(18-27,21-15-23(29-3)17-24(16-21)30-4)11-7-13-28-12-6-9-20-8-5-10-22(26)14-20/h5,8,10,14-17,19,28H,6-7,9,11-13H2,1-4H3.
What are the key properties of 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 429.00 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 67861643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).