2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile

C13H16N4O — CID 55015615

IUPAC2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
SMILESCOc1ccc(C(CN)N(CC#N)CC#N)cc1
InChIInChI=1S/C13H16N4O/c1-18-12-4-2-11(3-5-12)13(10-16)17(8-6-14)9-7-15/h2-5,13H,8-10,16H2,1H3
InChIKeyQWUBPJURNBOPKW-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.04
Rot. Bonds6

About 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile

2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile (PubChem CID 55015615) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
PubChem CID55015615
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
SMILESCOc1ccc(C(CN)N(CC#N)CC#N)cc1
InChIInChI=1S/C13H16N4O/c1-18-12-4-2-11(3-5-12)13(10-16)17(8-6-14)9-7-15/h2-5,13H,8-10,16H2,1H3
InChIKeyQWUBPJURNBOPKW-UHFFFAOYSA-N
XLogP1.04
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-ethylbutyl)-1-(4-methoxyphenyl)ethane-1,2-diamine
CID 61437202
3-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]-2-methylpropanenitrile
CID 55016102
1-(4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570775
2-[[2-amino-1-(4-methoxyphenyl)ethyl]-butylamino]ethanol
CID 55015957
2-[[2-amino-1-(4-methoxyphenyl)ethyl]-ethylamino]-N-methylacetamide
CID 55015522
2-(4-methoxyphenyl)propane-1,3-diamine
CID 20546608
N-ethyl-1-(6-methoxynaphthalen-2-yl)-N-propylethane-1,2-diamine
CID 43268541
2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
CID 55018035
4-[[2-amino-1-(4-methoxyphenyl)ethyl]-methylamino]butan-2-ol
CID 113499536
N-(4-ethylphenyl)-1-(4-methoxyphenyl)-N-methylethane-1,2-diamine
CID 62001612
1-(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 70626122
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420601

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile (CID 55015615) is 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile is COc1ccc(C(CN)N(CC#N)CC#N)cc1.
What is the InChIKey of 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is QWUBPJURNBOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-18-12-4-2-11(3-5-12)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-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile?
2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 244.30 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(4-methoxyphenyl)ethyl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 55015615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).