2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide

C13H26N2O4 — CID 130456654

IUPAC2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide
SMILESCC(C)(O)CCOC(C)(C)CCC(C(N)=O)C(N)=O
InChIInChI=1S/C13H26N2O4/c1-12(2,18)7-8-19-13(3,4)6-5-9(10(14)16)11(15)17/h9,18H,5-8H2,1-4H3,(H2,14,16)(H2,15,17)
InChIKeyNSYPUJBOOBNJHY-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.31
Rot. Bonds9

About 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide

2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide (PubChem CID 130456654) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide.

Molecular Properties

Compound Name2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide
PubChem CID130456654
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide
SMILESCC(C)(O)CCOC(C)(C)CCC(C(N)=O)C(N)=O
InChIInChI=1S/C13H26N2O4/c1-12(2,18)7-8-19-13(3,4)6-5-9(10(14)16)11(15)17/h9,18H,5-8H2,1-4H3,(H2,14,16)(H2,15,17)
InChIKeyNSYPUJBOOBNJHY-UHFFFAOYSA-N
XLogP0.31
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]acetamide
CID 142467765
2-(2-methoxyethyl)propanediamide
CID 143013500
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
4-(2-hydroxyethoxy)-4-methylpentanamide
CID 167307614
4-(3,3-dimethylpentoxy)-4-methylpentanamide;ethane
CID 156884875
2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl 2-aminoprop-2-enoate
CID 163636275
2-[2-methyl-4-(2,5,5-trimethyl-4-oxohexan-2-yl)oxybutan-2-yl]oxyacetamide
CID 88566213
N-[3-[3-(2-aminoethoxy)-3-methylbutoxy]-3-methylbutyl]acetamide
CID 122606411
4-(3-methyl-3-propoxybutoxy)pentanamide
CID 164574576
4-methyl-4-(3-methylbutoxy)pentanoic acid
CID 89044410
bis(3-hydroxy-3-methylbutyl) 2-propan-2-ylidenepropanedioate
CID 58322019

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide?
The IUPAC name of 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide (CID 130456654) is 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide.
What is the SMILES notation for 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide?
The canonical SMILES for 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide is CC(C)(O)CCOC(C)(C)CCC(C(N)=O)C(N)=O.
What is the InChIKey of 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide?
The InChIKey is NSYPUJBOOBNJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-12(2,18)7-8-19-13(3,4)6-5-9(10(14)16)11(15)17/h9,18H,5-8H2,1-4H3,(H2,14,16)(H2,15,17).
What are the key properties of 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide?
2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide has a molecular weight of 274.36 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanediamide is sourced from PubChem (CID 130456654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).