2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile

C13H17N5 — CID 66190070

IUPAC2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)NCCCN=[N+]=[N-])cc1C
InChIInChI=1S/C13H17N5/c1-10-4-5-12(8-11(10)2)13(9-14)16-6-3-7-17-18-15/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyKAGAXOYMYDZLNL-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.16
Rot. Bonds6

About 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile

2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile (PubChem CID 66190070) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
PubChem CID66190070
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)NCCCN=[N+]=[N-])cc1C
InChIInChI=1S/C13H17N5/c1-10-4-5-12(8-11(10)2)13(9-14)16-6-3-7-17-18-15/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyKAGAXOYMYDZLNL-UHFFFAOYSA-N
XLogP3.16
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 66189490
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
CID 66188503
4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 66188603
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
CID 66188693

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile (CID 66190070) is 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile is Cc1ccc(C(C#N)NCCCN=[N+]=[N-])cc1C.
What is the InChIKey of 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile?
The InChIKey is KAGAXOYMYDZLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-10-4-5-12(8-11(10)2)13(9-14)16-6-3-7-17-18-15/h4-5,8,13,16H,3,6-7H2,1-2H3.
What are the key properties of 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile?
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile has a molecular weight of 243.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile is sourced from PubChem (CID 66190070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).