4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile

C19H20N2O — CID 70973343

IUPAC4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile
SMILESCCC(=O)[C@@](C)(N)Cc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H20N2O/c1-3-18(22)19(2,21)12-14-4-8-16(9-5-14)17-10-6-15(13-20)7-11-17/h4-11H,3,12,21H2,1-2H3/t19-/m0/s1
InChIKeyYZXWNQSJXYVDPO-IBGZPJMESA-N
MW292.38 g/mol
LogP3.46
Rot. Bonds5

About 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile

4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile (PubChem CID 70973343) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile
PubChem CID70973343
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile
SMILESCCC(=O)[C@@](C)(N)Cc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H20N2O/c1-3-18(22)19(2,21)12-14-4-8-16(9-5-14)17-10-6-15(13-20)7-11-17/h4-11H,3,12,21H2,1-2H3/t19-/m0/s1
InChIKeyYZXWNQSJXYVDPO-IBGZPJMESA-N
XLogP3.46
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(4-cyanophenyl)-N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 59923584
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate
CID 69408236
[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
CID 176897264
2-amino-N-[(4-cyanophenyl)methyl]-2-methyl-N-propylbutanamide
CID 79805228
2-[(S)-[4-(4-cyanophenyl)phenyl]methylsulfinyl]acetamide
CID 129411265
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
2-amino-N-(4-cyanophenyl)-N,2-dimethylbutanamide
CID 79811112
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one
CID 174780528

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile (CID 70973343) is 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile is CCC(=O)[C@@](C)(N)Cc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile?
The InChIKey is YZXWNQSJXYVDPO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O/c1-3-18(22)19(2,21)12-14-4-8-16(9-5-14)17-10-6-15(13-20)7-11-17/h4-11H,3,12,21H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile?
4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-2-methyl-3-oxopentyl]phenyl]benzonitrile is sourced from PubChem (CID 70973343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).