N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide

C16H22N2O — CID 82121024

IUPACN-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)C(C#N)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H22N2O/c1-11(2)13-6-8-14(9-7-13)15(10-17)18(5)16(19)12(3)4/h6-9,11-12,15H,1-5H3
InChIKeyXPPMALLQDUSCDN-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.49
Rot. Bonds4

About N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide

N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide (PubChem CID 82121024) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide
PubChem CID82121024
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)C(C#N)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H22N2O/c1-11(2)13-6-8-14(9-7-13)15(10-17)18(5)16(19)12(3)4/h6-9,11-12,15H,1-5H3
InChIKeyXPPMALLQDUSCDN-UHFFFAOYSA-N
XLogP3.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)-cyanomethyl]-N,2-dimethylpropanamide
CID 82124573
2-cyano-N,N-dimethyl-3-(4-propan-2-ylphenyl)propanamide
CID 82118131
N-[cyano-(4-methylphenyl)methyl]-N-methylbutanamide
CID 82115689
3-cyano-N,N-dimethyl-3-(4-propan-2-ylphenyl)propanamide
CID 82130381
tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate
CID 82124732
N-[cyano-(4-ethoxyphenyl)methyl]-N-methylbutanamide
CID 112510695
N-[cyano(phenyl)methyl]-2-fluoro-N-methylbenzamide
CID 82123298
N-(1-cyanoethyl)-4-propan-2-ylbenzamide
CID 61121040
3-(dimethylamino)-2-(4-propan-2-ylphenyl)propanenitrile
CID 82078866
N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 82116395
methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
CID 116910166
N-[cyano(phenyl)methyl]-N-methylmethanesulfonamide
CID 82114950

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide (CID 82121024) is N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide is CC(C)C(=O)N(C)C(C#N)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide?
The InChIKey is XPPMALLQDUSCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11(2)13-6-8-14(9-7-13)15(10-17)18(5)16(19)12(3)4/h6-9,11-12,15H,1-5H3.
What are the key properties of N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide?
N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide has a molecular weight of 258.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 82121024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).