2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide

C14H18ClN3O — CID 102665414

IUPAC2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-10(2)17-14(19)9-18(3)8-12-5-4-11(7-16)6-13(12)15/h4-6,10H,8-9H2,1-3H3,(H,17,19)
InChIKeyJMURUNKLRJQFMR-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.17
Rot. Bonds5

About 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide

2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 102665414) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
PubChem CID102665414
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-10(2)17-14(19)9-18(3)8-12-5-4-11(7-16)6-13(12)15/h4-6,10H,8-9H2,1-3H3,(H,17,19)
InChIKeyJMURUNKLRJQFMR-UHFFFAOYSA-N
XLogP2.17
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 102665596
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299
2-[(4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 8912475
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 102665377
N-(4-cyanophenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 2699365
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 55005001
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 17423821
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
2-[(4-chlorophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 78787978

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide (CID 102665414) is 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is JMURUNKLRJQFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10(2)17-14(19)9-18(3)8-12-5-4-11(7-16)6-13(12)15/h4-6,10H,8-9H2,1-3H3,(H,17,19).
What are the key properties of 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide?
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 279.77 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 102665414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).