2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile

C10H13N3O — CID 82504829

IUPAC2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile
SMILESCC(C#N)Oc1cc(CN)ccc1N
InChIInChI=1S/C10H13N3O/c1-7(5-11)14-10-4-8(6-12)2-3-9(10)13/h2-4,7H,6,12-13H2,1H3
InChIKeyZYTGIGWVYSIVMK-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.02
Rot. Bonds3

About 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile

2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile (PubChem CID 82504829) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile
PubChem CID82504829
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile
SMILESCC(C#N)Oc1cc(CN)ccc1N
InChIInChI=1S/C10H13N3O/c1-7(5-11)14-10-4-8(6-12)2-3-9(10)13/h2-4,7H,6,12-13H2,1H3
InChIKeyZYTGIGWVYSIVMK-UHFFFAOYSA-N
XLogP1.02
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-2-tri(propan-2-yl)silyloxyaniline
CID 59300340
4-ethyl-2-propan-2-yloxyaniline
CID 91557957
4-(methoxymethyl)-2-propan-2-yloxyaniline
CID 154827606
2-[2-fluoro-4-(hydroxymethyl)phenoxy]propanenitrile
CID 107690970
2-(3-amino-4-methoxyphenoxy)propanenitrile
CID 103201436
2-(5-amino-2-chloro-4-fluorophenoxy)propanenitrile
CID 19986362
4-(aminomethyl)-2-methylaniline
CID 18727732
3-[3-(aminomethyl)phenoxy]butanenitrile
CID 106485040
2-[2-methoxy-5-[(2-methoxyethylamino)methyl]phenoxy]propanenitrile
CID 63057613
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
CID 54593305
2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile
CID 107701489

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile?
The IUPAC name of 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile (CID 82504829) is 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile.
What is the SMILES notation for 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile?
The canonical SMILES for 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile is CC(C#N)Oc1cc(CN)ccc1N.
What is the InChIKey of 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile?
The InChIKey is ZYTGIGWVYSIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-7(5-11)14-10-4-8(6-12)2-3-9(10)13/h2-4,7H,6,12-13H2,1H3.
What are the key properties of 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile?
2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(aminomethyl)phenoxy]propanenitrile is sourced from PubChem (CID 82504829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).