N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide

C14H18N2O — CID 62646698

IUPACN-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H18N2O/c1-4-12(7-8-15)16-14(17)13-6-5-10(2)9-11(13)3/h5-6,9,12H,4,7H2,1-3H3,(H,16,17)
InChIKeyLPCPUTPOLBOHES-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.73
Rot. Bonds4

About N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide

N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide (PubChem CID 62646698) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
PubChem CID62646698
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H18N2O/c1-4-12(7-8-15)16-14(17)13-6-5-10(2)9-11(13)3/h5-6,9,12H,4,7H2,1-3H3,(H,16,17)
InChIKeyLPCPUTPOLBOHES-UHFFFAOYSA-N
XLogP2.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
N-(1-cyanobutan-2-yl)-2-methoxy-5-methylbenzamide
CID 62647253
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522
2-amino-4-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 55179032
N-(1-cyanobutan-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 22075936
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880689
2,3-dichloro-N-(1-cyanobutan-2-yl)benzamide
CID 55101832
2,4-dimethyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 94665510

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide (CID 62646698) is N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide is CCC(CC#N)NC(=O)c1ccc(C)cc1C.
What is the InChIKey of N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide?
The InChIKey is LPCPUTPOLBOHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-12(7-8-15)16-14(17)13-6-5-10(2)9-11(13)3/h5-6,9,12H,4,7H2,1-3H3,(H,16,17).
What are the key properties of N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide?
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide has a molecular weight of 230.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide is sourced from PubChem (CID 62646698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).