propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate

C19H23NO4 — CID 168596926

IUPACpropan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2cccc(NCC(O)CO)c2)cc1
InChIInChI=1S/C19H23NO4/c1-13(2)24-19(23)15-8-6-14(7-9-15)16-4-3-5-17(10-16)20-11-18(22)12-21/h3-10,13,18,20-22H,11-12H2,1-2H3
InChIKeyWRMHPCAOUCPBAP-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.68
Rot. Bonds7

About propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate

propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate (PubChem CID 168596926) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate
PubChem CID168596926
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namepropan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2cccc(NCC(O)CO)c2)cc1
InChIInChI=1S/C19H23NO4/c1-13(2)24-19(23)15-8-6-14(7-9-15)16-4-3-5-17(10-16)20-11-18(22)12-21/h3-10,13,18,20-22H,11-12H2,1-2H3
InChIKeyWRMHPCAOUCPBAP-UHFFFAOYSA-N
XLogP2.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate
CID 168596264
methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate
CID 168596031
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 168594649
3-[3-(2-methylphenyl)anilino]propane-1,2-diol
CID 168596529
3-(3-methylanilino)propane-1,2-diol
CID 3016394
ethyl N-[3-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168597581
[3-(2,3-dihydroxypropylamino)phenyl]urea
CID 23202913
1-chloro-3-[3-(4-chlorophenyl)anilino]propan-2-ol
CID 168637298
propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate
CID 170877625
propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
CID 172977339
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
propan-2-yl 3-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316640

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate (CID 168596926) is propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate is CC(C)OC(=O)c1ccc(-c2cccc(NCC(O)CO)c2)cc1.
What is the InChIKey of propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate?
The InChIKey is WRMHPCAOUCPBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-13(2)24-19(23)15-8-6-14(7-9-15)16-4-3-5-17(10-16)20-11-18(22)12-21/h3-10,13,18,20-22H,11-12H2,1-2H3.
What are the key properties of propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate?
propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate is sourced from PubChem (CID 168596926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).