3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol

C14H23NO3 — CID 168596692

IUPAC3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol
SMILESCCC(O)(CC)c1ccccc1NCC(O)CO
InChIInChI=1S/C14H23NO3/c1-3-14(18,4-2)12-7-5-6-8-13(12)15-9-11(17)10-16/h5-8,11,15-18H,3-4,9-10H2,1-2H3
InChIKeyTWCSQRSWHWTZSR-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.46
Rot. Bonds7

About 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol

3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol (PubChem CID 168596692) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol
PubChem CID168596692
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol
SMILESCCC(O)(CC)c1ccccc1NCC(O)CO
InChIInChI=1S/C14H23NO3/c1-3-14(18,4-2)12-7-5-6-8-13(12)15-9-11(17)10-16/h5-8,11,15-18H,3-4,9-10H2,1-2H3
InChIKeyTWCSQRSWHWTZSR-UHFFFAOYSA-N
XLogP1.46
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(trifluoromethyl)anilino]butan-2-ol
CID 60887085
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-(2-tert-butylanilino)-2-methylpropan-1-ol
CID 115871945
[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid
CID 168597479
3-(2-butoxyanilino)propane-1,2-diol
CID 168594733
3-[2-(methoxyiminomethyl)anilino]propane-1,2-diol
CID 168597437
3-[2-(1,1,2,2-tetrafluoroethoxy)anilino]propane-1,2-diol
CID 168596052
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
3-(1-benzothiophen-3-ylamino)propane-1,2-diol
CID 115121939
3-[[2-methyl-2-(2-methylphenyl)propyl]amino]propane-1,2-diol
CID 115122512

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol (CID 168596692) is 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol is CCC(O)(CC)c1ccccc1NCC(O)CO.
What is the InChIKey of 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol?
The InChIKey is TWCSQRSWHWTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-14(18,4-2)12-7-5-6-8-13(12)15-9-11(17)10-16/h5-8,11,15-18H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol?
3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol has a molecular weight of 253.34 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypentan-3-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168596692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).