3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid

C11H20N2O6 — CID 110181615

IUPAC3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid
SMILESCC(C)NCC(O)COCCC#N.O=C(O)C(=O)O
InChIInChI=1S/C9H18N2O2.C2H2O4/c1-8(2)11-6-9(12)7-13-5-3-4-10;3-1(4)2(5)6/h8-9,11-12H,3,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCARUBCACZULORE-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.57
Rot. Bonds7

About 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid

3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid (PubChem CID 110181615) has the molecular formula C11H20N2O6 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid
PubChem CID110181615
Molecular FormulaC11H20N2O6
Molecular Weight276.29 g/mol
Exact Mass276.13
IUPAC Name3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid
SMILESCC(C)NCC(O)COCCC#N.O=C(O)C(=O)O
InChIInChI=1S/C9H18N2O2.C2H2O4/c1-8(2)11-6-9(12)7-13-5-3-4-10;3-1(4)2(5)6/h8-9,11-12H,3,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCARUBCACZULORE-UHFFFAOYSA-N
XLogP-0.57
TPSA139.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 104561126
(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile
CID 110181617
1-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 172990455
CID 164787457
CID 164787457
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
1-(2-phenylethoxy)-3-(propan-2-ylamino)propan-2-ol
CID 14223890
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
methyl 2-[[2-hydroxy-3-(2-methoxyethoxy)propyl]amino]propanoate
CID 106989632
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
(2R)-2-[(2-hydroxy-3-tetradecoxypropyl)amino]propanoic acid
CID 101333987
(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol
CID 20840550

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid?
The IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid (CID 110181615) is 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid?
The canonical SMILES for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid is CC(C)NCC(O)COCCC#N.O=C(O)C(=O)O.
What is the InChIKey of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid?
The InChIKey is CARUBCACZULORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C2H2O4/c1-8(2)11-6-9(12)7-13-5-3-4-10;3-1(4)2(5)6/h8-9,11-12H,3,5-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid?
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid has a molecular weight of 276.29 g/mol, XLogP of -0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid is sourced from PubChem (CID 110181615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).