3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile

C14H20N2O3 — CID 171890919

IUPAC3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile
SMILESCNCCC(O)C(O)c1ccc(OCCC#N)cc1
InChIInChI=1S/C14H20N2O3/c1-16-9-7-13(17)14(18)11-3-5-12(6-4-11)19-10-2-8-15/h3-6,13-14,16-18H,2,7,9-10H2,1H3
InChIKeyRHCULGDTACAPIW-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.98
Rot. Bonds8

About 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile

3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile (PubChem CID 171890919) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile
PubChem CID171890919
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile
SMILESCNCCC(O)C(O)c1ccc(OCCC#N)cc1
InChIInChI=1S/C14H20N2O3/c1-16-9-7-13(17)14(18)11-3-5-12(6-4-11)19-10-2-8-15/h3-6,13-14,16-18H,2,7,9-10H2,1H3
InChIKeyRHCULGDTACAPIW-UHFFFAOYSA-N
XLogP0.98
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.98
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-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile
CID 171881959
benzyl N-[3-[4-(2-cyanoethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856624
4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile
CID 171901898
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
CID 60880983
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol
CID 83932555
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874667
1-[4-(3-hydroxypropyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890551
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile?
The IUPAC name of 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile (CID 171890919) is 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile.
What is the SMILES notation for 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile?
The canonical SMILES for 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile is CNCCC(O)C(O)c1ccc(OCCC#N)cc1.
What is the InChIKey of 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile?
The InChIKey is RHCULGDTACAPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16-9-7-13(17)14(18)11-3-5-12(6-4-11)19-10-2-8-15/h3-6,13-14,16-18H,2,7,9-10H2,1H3.
What are the key properties of 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile?
3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile has a molecular weight of 264.32 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile is sourced from PubChem (CID 171890919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).