3-(4-butan-2-yloxyanilino)propane-1,2-diol

C13H21NO3 — CID 168593444

IUPAC3-(4-butan-2-yloxyanilino)propane-1,2-diol
SMILESCCC(C)Oc1ccc(NCC(O)CO)cc1
InChIInChI=1S/C13H21NO3/c1-3-10(2)17-13-6-4-11(5-7-13)14-8-12(16)9-15/h4-7,10,12,14-16H,3,8-9H2,1-2H3
InChIKeyRJKWIRISAQHRJE-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.63
Rot. Bonds7

About 3-(4-butan-2-yloxyanilino)propane-1,2-diol

3-(4-butan-2-yloxyanilino)propane-1,2-diol (PubChem CID 168593444) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(4-butan-2-yloxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-butan-2-yloxyanilino)propane-1,2-diol
PubChem CID168593444
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-(4-butan-2-yloxyanilino)propane-1,2-diol
SMILESCCC(C)Oc1ccc(NCC(O)CO)cc1
InChIInChI=1S/C13H21NO3/c1-3-10(2)17-13-6-4-11(5-7-13)14-8-12(16)9-15/h4-7,10,12,14-16H,3,8-9H2,1-2H3
InChIKeyRJKWIRISAQHRJE-UHFFFAOYSA-N
XLogP1.63
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline
CID 54802739
2-(4-butan-2-yloxyanilino)-N-ethylacetamide
CID 54830292
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
4-butan-2-yloxy-N-methylaniline
CID 54803415
(4-butan-2-yloxyphenyl)hydrazine
CID 83814217
1-(4-propan-2-yloxyanilino)propan-2-ol
CID 60884115
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
CID 168594899
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
2-anilino-N-(4-butan-2-yloxyphenyl)acetamide
CID 54810187
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
CID 168595338
1-(4-butan-2-yloxyphenyl)-3-(2-hydroxypentyl)urea
CID 111474234

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxyanilino)propane-1,2-diol?
The IUPAC name of 3-(4-butan-2-yloxyanilino)propane-1,2-diol (CID 168593444) is 3-(4-butan-2-yloxyanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-butan-2-yloxyanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-butan-2-yloxyanilino)propane-1,2-diol is CCC(C)Oc1ccc(NCC(O)CO)cc1.
What is the InChIKey of 3-(4-butan-2-yloxyanilino)propane-1,2-diol?
The InChIKey is RJKWIRISAQHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-10(2)17-13-6-4-11(5-7-13)14-8-12(16)9-15/h4-7,10,12,14-16H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-butan-2-yloxyanilino)propane-1,2-diol?
3-(4-butan-2-yloxyanilino)propane-1,2-diol has a molecular weight of 239.31 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxyanilino)propane-1,2-diol is sourced from PubChem (CID 168593444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).