2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile

C28H33N3O2 — CID 19823508

IUPAC2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCN(CC(C)(C)NCC(O)COc1ccccc1C#N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-28(2,30-19-25(32)20-33-26-17-11-10-16-24(26)18-29)21-31(3)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25,27,30,32H,19-21H2,1-3H3
InChIKeyTUJQQDYMPXCBOR-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.39
Rot. Bonds11

About 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile

2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 19823508) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
PubChem CID19823508
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCN(CC(C)(C)NCC(O)COc1ccccc1C#N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-28(2,30-19-25(32)20-33-26-17-11-10-16-24(26)18-29)21-31(3)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25,27,30,32H,19-21H2,1-3H3
InChIKeyTUJQQDYMPXCBOR-UHFFFAOYSA-N
XLogP4.39
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile with MolForge

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Related Compounds

(2R)-1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 18646864
1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 19823566
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 19823513
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813
1-[[1-[2,2-diphenylethyl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-propoxyphenoxy)propan-2-ol
CID 19823550
2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 20548413
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile (CID 19823508) is 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile is CN(CC(C)(C)NCC(O)COc1ccccc1C#N)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is TUJQQDYMPXCBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-28(2,30-19-25(32)20-33-26-17-11-10-16-24(26)18-29)21-31(3)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25,27,30,32H,19-21H2,1-3H3.
What are the key properties of 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile?
2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 443.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 19823508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).