2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile

C11H13N5O — CID 66189085

IUPAC2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1cccc(O)c1
InChIInChI=1S/C11H13N5O/c12-8-11(14-5-2-6-15-16-13)9-3-1-4-10(17)7-9/h1,3-4,7,11,14,17H,2,5-6H2
InChIKeyWMILAKPBFXPFBN-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.25
Rot. Bonds6

About 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile

2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile (PubChem CID 66189085) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
PubChem CID66189085
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1cccc(O)c1
InChIInChI=1S/C11H13N5O/c12-8-11(14-5-2-6-15-16-13)9-3-1-4-10(17)7-9/h1,3-4,7,11,14,17H,2,5-6H2
InChIKeyWMILAKPBFXPFBN-UHFFFAOYSA-N
XLogP2.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-hydroxyphenyl)acetonitrile
CID 66188798
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
2-(butylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 84816576
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetic acid
CID 66190099
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 66189490
2-[[cyano-(3-hydroxyphenyl)methyl]amino]acetic acid
CID 84816456
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile (CID 66189085) is 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile is N#CC(NCCCN=[N+]=[N-])c1cccc(O)c1.
What is the InChIKey of 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile?
The InChIKey is WMILAKPBFXPFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c12-8-11(14-5-2-6-15-16-13)9-3-1-4-10(17)7-9/h1,3-4,7,11,14,17H,2,5-6H2.
What are the key properties of 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile?
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile has a molecular weight of 231.26 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 66189085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).