2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile

C12H15N5O2 — CID 66191166

IUPAC2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(OC)c(C(C#N)NCCN=[N+]=[N-])c1
InChIInChI=1S/C12H15N5O2/c1-18-9-3-4-12(19-2)10(7-9)11(8-13)15-5-6-16-17-14/h3-4,7,11,15H,5-6H2,1-2H3
InChIKeyYHMTXTXEBYCGMT-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.17
Rot. Bonds7

About 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile

2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile (PubChem CID 66191166) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile
PubChem CID66191166
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc(OC)c(C(C#N)NCCN=[N+]=[N-])c1
InChIInChI=1S/C12H15N5O2/c1-18-9-3-4-12(19-2)10(7-9)11(8-13)15-5-6-16-17-14/h3-4,7,11,15H,5-6H2,1-2H3
InChIKeyYHMTXTXEBYCGMT-UHFFFAOYSA-N
XLogP2.17
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid
CID 66189802
2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
CID 66188693
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987531
4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 66188603
2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190376
2-(2,4-dimethoxyphenyl)-2-(prop-2-enylamino)acetonitrile
CID 62355470
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
2-(2,5-dimethoxyphenyl)-2-ethoxyacetonitrile
CID 66072961
2-(2,5-dimethoxyphenyl)-N-propylpentan-3-amine
CID 79308493

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile (CID 66191166) is 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile is COc1ccc(OC)c(C(C#N)NCCN=[N+]=[N-])c1.
What is the InChIKey of 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile?
The InChIKey is YHMTXTXEBYCGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-18-9-3-4-12(19-2)10(7-9)11(8-13)15-5-6-16-17-14/h3-4,7,11,15H,5-6H2,1-2H3.
What are the key properties of 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile?
2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 66191166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).