2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile

C25H35N3 — CID 70827313

IUPAC2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile
SMILESCCc1cccc(CN(Cc2ccccc2C#N)[C@@H](CC(C)C)CN(C)C)c1
InChIInChI=1S/C25H35N3/c1-6-21-10-9-11-22(15-21)17-28(25(14-20(2)3)19-27(4)5)18-24-13-8-7-12-23(24)16-26/h7-13,15,20,25H,6,14,17-19H2,1-5H3/t25-/m0/s1
InChIKeyMCJDPFSNUKUJRK-VWLOTQADSA-N
MW377.58 g/mol
LogP5.10
Rot. Bonds10

About 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile

2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile (PubChem CID 70827313) has the molecular formula C25H35N3 and a molecular weight of 377.58 g/mol. Its IUPAC name is 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile
PubChem CID70827313
Molecular FormulaC25H35N3
Molecular Weight377.58 g/mol
Exact Mass377.28
IUPAC Name2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile
SMILESCCc1cccc(CN(Cc2ccccc2C#N)[C@@H](CC(C)C)CN(C)C)c1
InChIInChI=1S/C25H35N3/c1-6-21-10-9-11-22(15-21)17-28(25(14-20(2)3)19-27(4)5)18-24-13-8-7-12-23(24)16-26/h7-13,15,20,25H,6,14,17-19H2,1-5H3/t25-/m0/s1
InChIKeyMCJDPFSNUKUJRK-VWLOTQADSA-N
XLogP5.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-methylphenyl)methyl]pentane-1,2-diamine
CID 143169792
(2S)-2-N-[(3-ethylphenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[(2-phenoxyphenyl)methyl]pentane-1,2-diamine
CID 70827311
2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile;ethane
CID 143170148
(2S)-2-N-benzyl-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
CID 70827275
acetylene;(2S)-2-N-[(2-bromophenyl)methyl]-2-N-[(3-ethylphenyl)methyl]-1-N,1-N-dimethylpentane-1,2-diamine
CID 143169675
(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-trimethyl-2-N-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]pentane-1,2-diamine
CID 143169843
2-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274527
(2S)-2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]-4-phenylbutane-1,2-diamine
CID 58597984
2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 86866924
2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(4S,5R)-5-(hydroxymethyl)-4-propan-2-yl-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenol
CID 66613163
2-N-benzyl-1-N,1-N-dimethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]propane-1,2-diamine
CID 58597867
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile (CID 70827313) is 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile is CCc1cccc(CN(Cc2ccccc2C#N)[C@@H](CC(C)C)CN(C)C)c1.
What is the InChIKey of 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is MCJDPFSNUKUJRK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H35N3/c1-6-21-10-9-11-22(15-21)17-28(25(14-20(2)3)19-27(4)5)18-24-13-8-7-12-23(24)16-26/h7-13,15,20,25H,6,14,17-19H2,1-5H3/t25-/m0/s1.
What are the key properties of 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile?
2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 377.58 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 70827313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).