1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile

C14H13N5O — CID 115944592

IUPAC1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile
SMILESCOc1cccc(C(CN)n2cnc(C#N)c2C#N)c1
InChIInChI=1S/C14H13N5O/c1-20-11-4-2-3-10(5-11)13(7-16)19-9-18-12(6-15)14(19)8-17/h2-5,9,13H,7,16H2,1H3
InChIKeyASZKDYDKCJSZLS-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.18
Rot. Bonds4

About 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile

1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile (PubChem CID 115944592) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile
PubChem CID115944592
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile
SMILESCOc1cccc(C(CN)n2cnc(C#N)c2C#N)c1
InChIInChI=1S/C14H13N5O/c1-20-11-4-2-3-10(5-11)13(7-16)19-9-18-12(6-15)14(19)8-17/h2-5,9,13H,7,16H2,1H3
InChIKeyASZKDYDKCJSZLS-UHFFFAOYSA-N
XLogP1.18
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-amino-1-(4-methoxyphenyl)propyl]imidazole-4,5-dicarbonitrile
CID 115944586
2-(3,5-diethylpyrazol-1-yl)-2-(3-methoxyphenyl)ethanamine
CID 82693670
2-(4-ethylpiperazin-1-yl)-2-(3-methoxyphenyl)ethanamine
CID 16782572
2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(3-methoxyphenyl)ethanamine
CID 16642768
2-(3-methoxyphenyl)-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethanamine
CID 102742931
1-(3-methoxyphenyl)ethane-1,2-diamine;dihydrochloride
CID 138109115
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794628
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
3-fluoro-2-(3-methoxyphenyl)propan-1-amine
CID 83817226
(1S)-N,N-diethyl-1-(3-methoxyphenyl)ethane-1,2-diamine
CID 9450069
2-(3-methoxyphenyl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 16792621

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile (CID 115944592) is 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile is COc1cccc(C(CN)n2cnc(C#N)c2C#N)c1.
What is the InChIKey of 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is ASZKDYDKCJSZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-20-11-4-2-3-10(5-11)13(7-16)19-9-18-12(6-15)14(19)8-17/h2-5,9,13H,7,16H2,1H3.
What are the key properties of 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile?
1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile has a molecular weight of 267.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(3-methoxyphenyl)ethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115944592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).