N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide

C13H17N3O — CID 79749194

IUPACN-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide
SMILESCc1ccccc1CCNCC(=O)NCC#N
InChIInChI=1S/C13H17N3O/c1-11-4-2-3-5-12(11)6-8-15-10-13(17)16-9-7-14/h2-5,15H,6,8-10H2,1H3,(H,16,17)
InChIKeyKASSOCFZKXSEAX-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.77
Rot. Bonds6

About N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide

N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide (PubChem CID 79749194) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide
PubChem CID79749194
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide
SMILESCc1ccccc1CCNCC(=O)NCC#N
InChIInChI=1S/C13H17N3O/c1-11-4-2-3-5-12(11)6-8-15-10-13(17)16-9-7-14/h2-5,15H,6,8-10H2,1H3,(H,16,17)
InChIKeyKASSOCFZKXSEAX-UHFFFAOYSA-N
XLogP0.77
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methylphenyl)ethylamino]-N-propylacetamide
CID 112722399
N-(3-methoxypropyl)-2-[2-(2-methylphenyl)ethylamino]acetamide
CID 112722389
2-(ethylamino)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 78912717
N-(4-fluorophenyl)-2-[2-(2-methylphenyl)ethylamino]acetamide
CID 78915505
2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide
CID 61401918
2-(cyclopropylmethylamino)-N-[2-(2-methylphenyl)ethyl]acetamide;hydrochloride
CID 119688191
ethyl 2-[2-(2-methylphenyl)ethylamino]acetate
CID 67794588
N-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylamino]acetamide
CID 108996489
N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide
CID 108924383
N-(cyanomethyl)-2-[(3-methyl-2-pyridinyl)methylamino]acetamide
CID 63306625
1-[[2-(2-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242531
N-(2,6-dimethylphenyl)-2-[2-(2-fluorophenyl)ethylamino]acetamide
CID 109000172

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide (CID 79749194) is N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide is Cc1ccccc1CCNCC(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide?
The InChIKey is KASSOCFZKXSEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11-4-2-3-5-12(11)6-8-15-10-13(17)16-9-7-14/h2-5,15H,6,8-10H2,1H3,(H,16,17).
What are the key properties of N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide?
N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide has a molecular weight of 231.30 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide is sourced from PubChem (CID 79749194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).