[2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate

C13H18ClNO3 — CID 13475610

IUPAC[2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate
SMILESCC(C)NCC(O)COC(=O)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO3/c1-9(2)15-7-10(16)8-18-13(17)11-5-3-4-6-12(11)14/h3-6,9-10,15-16H,7-8H2,1-2H3
InChIKeyIWEVUPMVOUVQAC-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.86
Rot. Bonds6

About [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate

[2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate (PubChem CID 13475610) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate
PubChem CID13475610
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name[2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate
SMILESCC(C)NCC(O)COC(=O)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO3/c1-9(2)15-7-10(16)8-18-13(17)11-5-3-4-6-12(11)14/h3-6,9-10,15-16H,7-8H2,1-2H3
InChIKeyIWEVUPMVOUVQAC-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate?
The IUPAC name of [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate (CID 13475610) is [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate.
What is the SMILES notation for [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate?
The canonical SMILES for [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate is CC(C)NCC(O)COC(=O)c1ccccc1Cl.
What is the InChIKey of [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate?
The InChIKey is IWEVUPMVOUVQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9(2)15-7-10(16)8-18-13(17)11-5-3-4-6-12(11)14/h3-6,9-10,15-16H,7-8H2,1-2H3.
What are the key properties of [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate?
[2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate has a molecular weight of 271.74 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(propan-2-ylamino)propyl] 2-chlorobenzoate is sourced from PubChem (CID 13475610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).