2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile

C13H19N3O2 — CID 142614193

IUPAC2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(OC[C@@H](O)CNCCN)c1
InChIInChI=1S/C13H19N3O2/c1-10-2-3-11(7-15)13(6-10)18-9-12(17)8-16-5-4-14/h2-3,6,12,16-17H,4-5,8-9,14H2,1H3/t12-/m0/s1
InChIKeyXJUJYSGOGQKTJE-LBPRGKRZSA-N
MW249.31 g/mol
LogP0.15
Rot. Bonds7

About 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile

2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile (PubChem CID 142614193) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
PubChem CID142614193
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(OC[C@@H](O)CNCCN)c1
InChIInChI=1S/C13H19N3O2/c1-10-2-3-11(7-15)13(6-10)18-9-12(17)8-16-5-4-14/h2-3,6,12,16-17H,4-5,8-9,14H2,1H3/t12-/m0/s1
InChIKeyXJUJYSGOGQKTJE-LBPRGKRZSA-N
XLogP0.15
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile 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-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide
CID 142614395
3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide
CID 142614179
1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745298
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63967113
1-(2-aminoethylamino)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 62140528
1-(2,5-dimethylphenoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102697861
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile?
The IUPAC name of 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile (CID 142614193) is 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile?
The canonical SMILES for 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile is Cc1ccc(C#N)c(OC[C@@H](O)CNCCN)c1.
What is the InChIKey of 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile?
The InChIKey is XJUJYSGOGQKTJE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-2-3-11(7-15)13(6-10)18-9-12(17)8-16-5-4-14/h2-3,6,12,16-17H,4-5,8-9,14H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile?
2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile has a molecular weight of 249.31 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile is sourced from PubChem (CID 142614193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).