5-amino-2-(3-cyanopropoxy)benzonitrile

C11H11N3O — CID 61267359

IUPAC5-amino-2-(3-cyanopropoxy)benzonitrile
SMILESN#CCCCOc1ccc(N)cc1C#N
InChIInChI=1S/C11H11N3O/c12-5-1-2-6-15-11-4-3-10(14)7-9(11)8-13/h3-4,7H,1-2,6,14H2
InChIKeyLJXIWEMCDBWCDH-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.82
Rot. Bonds4

About 5-amino-2-(3-cyanopropoxy)benzonitrile

5-amino-2-(3-cyanopropoxy)benzonitrile (PubChem CID 61267359) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 5-amino-2-(3-cyanopropoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-cyanopropoxy)benzonitrile
PubChem CID61267359
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name5-amino-2-(3-cyanopropoxy)benzonitrile
SMILESN#CCCCOc1ccc(N)cc1C#N
InChIInChI=1S/C11H11N3O/c12-5-1-2-6-15-11-4-3-10(14)7-9(11)8-13/h3-4,7H,1-2,6,14H2
InChIKeyLJXIWEMCDBWCDH-UHFFFAOYSA-N
XLogP1.82
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 62623218
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
5-bromo-2-pent-4-ynoxybenzonitrile
CID 112548329
3-(4-amino-2-cyanophenoxy)-N-ethylpropanamide
CID 55061966
5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
CID 65499926
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-cyanopropoxy)benzonitrile?
The IUPAC name of 5-amino-2-(3-cyanopropoxy)benzonitrile (CID 61267359) is 5-amino-2-(3-cyanopropoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(3-cyanopropoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(3-cyanopropoxy)benzonitrile is N#CCCCOc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(3-cyanopropoxy)benzonitrile?
The InChIKey is LJXIWEMCDBWCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c12-5-1-2-6-15-11-4-3-10(14)7-9(11)8-13/h3-4,7H,1-2,6,14H2.
What are the key properties of 5-amino-2-(3-cyanopropoxy)benzonitrile?
5-amino-2-(3-cyanopropoxy)benzonitrile has a molecular weight of 201.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-cyanopropoxy)benzonitrile is sourced from PubChem (CID 61267359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).