3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile

C13H18N2O3 — CID 171881959

IUPAC3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile
SMILESN#CCCOc1ccc(C(O)C(O)CCN)cc1
InChIInChI=1S/C13H18N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,8-9,15H2
InChIKeyGJPUUDYTNYTAID-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.72
Rot. Bonds7

About 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile

3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile (PubChem CID 171881959) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile
PubChem CID171881959
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile
SMILESN#CCCOc1ccc(C(O)C(O)CCN)cc1
InChIInChI=1S/C13H18N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,8-9,15H2
InChIKeyGJPUUDYTNYTAID-UHFFFAOYSA-N
XLogP0.72
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile
CID 171890919
4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
CID 171882277
benzyl N-[3-[4-(2-cyanoethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856624
4-amino-1-(4-phenoxyphenyl)butane-1,2-diol
CID 171882229
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile
CID 171901898
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874667
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901985

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile?
The IUPAC name of 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile (CID 171881959) is 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile.
What is the SMILES notation for 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile?
The canonical SMILES for 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile is N#CCCOc1ccc(C(O)C(O)CCN)cc1.
What is the InChIKey of 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile?
The InChIKey is GJPUUDYTNYTAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,8-9,15H2.
What are the key properties of 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile?
3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile has a molecular weight of 250.30 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile is sourced from PubChem (CID 171881959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).