2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile

C13H16N4 — CID 55018035

IUPAC2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
SMILESCc1ccccc1C(CN)N(CC#N)CC#N
InChIInChI=1S/C13H16N4/c1-11-4-2-3-5-12(11)13(10-16)17(8-6-14)9-7-15/h2-5,13H,8-10,16H2,1H3
InChIKeyCDPCLBZVVNYSSV-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.34
Rot. Bonds5

About 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile

2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile (PubChem CID 55018035) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
PubChem CID55018035
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
SMILESCc1ccccc1C(CN)N(CC#N)CC#N
InChIInChI=1S/C13H16N4/c1-11-4-2-3-5-12(11)13(10-16)17(8-6-14)9-7-15/h2-5,13H,8-10,16H2,1H3
InChIKeyCDPCLBZVVNYSSV-UHFFFAOYSA-N
XLogP1.34
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile (CID 55018035) is 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile is Cc1ccccc1C(CN)N(CC#N)CC#N.
What is the InChIKey of 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is CDPCLBZVVNYSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-11-4-2-3-5-12(11)13(10-16)17(8-6-14)9-7-15/h2-5,13H,8-10,16H2,1H3.
What are the key properties of 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile?
2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 55018035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).