3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile

C23H22N2O — CID 57048018

IUPAC3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COCC(N)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H22N2O/c24-15-18-8-7-9-19(14-18)16-26-17-22(25)23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,22-23H,16-17,25H2
InChIKeyIXHINNOHTKAERJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.23
Rot. Bonds7

About 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile

3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile (PubChem CID 57048018) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile
PubChem CID57048018
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile
SMILESN#Cc1cccc(COCC(N)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H22N2O/c24-15-18-8-7-9-19(14-18)16-26-17-22(25)23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,22-23H,16-17,25H2
InChIKeyIXHINNOHTKAERJ-UHFFFAOYSA-N
XLogP4.23
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
3-[(2-amino-2-methylbutoxy)methyl]benzonitrile
CID 64574024
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
3-(3-amino-2-phenylpropyl)benzonitrile
CID 82140960
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
CID 171261456
3-(methylaminomethoxymethyl)benzonitrile
CID 175011746
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile (CID 57048018) is 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile is N#Cc1cccc(COCC(N)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile?
The InChIKey is IXHINNOHTKAERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c24-15-18-8-7-9-19(14-18)16-26-17-22(25)23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,22-23H,16-17,25H2.
What are the key properties of 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile?
3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile has a molecular weight of 342.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile is sourced from PubChem (CID 57048018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).