2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile

C21H25ClN2O3 — CID 56980512

IUPAC2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile
SMILESCC(C)(COCc1ccccc1)NCC(O)COc1cccc(Cl)c1C#N
InChIInChI=1S/C21H25ClN2O3/c1-21(2,15-26-13-16-7-4-3-5-8-16)24-12-17(25)14-27-20-10-6-9-19(22)18(20)11-23/h3-10,17,24-25H,12-15H2,1-2H3
InChIKeyYKAXSOPPPJWBPS-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.54
Rot. Bonds10

About 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile

2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile (PubChem CID 56980512) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile
PubChem CID56980512
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile
SMILESCC(C)(COCc1ccccc1)NCC(O)COc1cccc(Cl)c1C#N
InChIInChI=1S/C21H25ClN2O3/c1-21(2,15-26-13-16-7-4-3-5-8-16)24-12-17(25)14-27-20-10-6-9-19(22)18(20)11-23/h3-10,17,24-25H,12-15H2,1-2H3
InChIKeyYKAXSOPPPJWBPS-UHFFFAOYSA-N
XLogP3.54
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]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

ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate
CID 54156574
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile
CID 109416753
2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile
CID 10340232
1-[2-(2-methoxyethoxymethyl)phenoxy]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propan-2-ol
CID 23471045
(2R)-1-(2,3-dichlorophenoxy)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10113937
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862
2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 19823508
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
1-(3-chloro-2-methylphenoxy)-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54084381
(2R,3S)-3-amino-1-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]-4-phenylbutan-2-ol
CID 69361411

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile?
The IUPAC name of 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile (CID 56980512) is 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile is CC(C)(COCc1ccccc1)NCC(O)COc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile?
The InChIKey is YKAXSOPPPJWBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-21(2,15-26-13-16-7-4-3-5-8-16)24-12-17(25)14-27-20-10-6-9-19(22)18(20)11-23/h3-10,17,24-25H,12-15H2,1-2H3.
What are the key properties of 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile?
2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile has a molecular weight of 388.90 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 56980512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).