2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile

C13H17N5O2 — CID 66188693

IUPAC2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)NCCCN=[N+]=[N-])c1OC
InChIInChI=1S/C13H17N5O2/c1-19-12-6-3-5-10(13(12)20-2)11(9-14)16-7-4-8-17-18-15/h3,5-6,11,16H,4,7-8H2,1-2H3
InChIKeySUNOKLQGSNVYEN-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.56
Rot. Bonds8

About 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile

2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile (PubChem CID 66188693) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
PubChem CID66188693
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)NCCCN=[N+]=[N-])c1OC
InChIInChI=1S/C13H17N5O2/c1-19-12-6-3-5-10(13(12)20-2)11(9-14)16-7-4-8-17-18-15/h3,5-6,11,16H,4,7-8H2,1-2H3
InChIKeySUNOKLQGSNVYEN-UHFFFAOYSA-N
XLogP2.56
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.56
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-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-(2,3-dimethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887599
2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile
CID 66191166
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462
2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
CID 79982652
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
CID 66188503

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile (CID 66188693) is 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile is COc1cccc(C(C#N)NCCCN=[N+]=[N-])c1OC.
What is the InChIKey of 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile?
The InChIKey is SUNOKLQGSNVYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-19-12-6-3-5-10(13(12)20-2)11(9-14)16-7-4-8-17-18-15/h3,5-6,11,16H,4,7-8H2,1-2H3.
What are the key properties of 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile?
2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 66188693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).