1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone

C14H21NO3 — CID 10377479

IUPAC1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone
SMILESCC(=O)c1cc(C(C)C)ccc1OCC(O)CN
InChIInChI=1S/C14H21NO3/c1-9(2)11-4-5-14(13(6-11)10(3)16)18-8-12(17)7-15/h4-6,9,12,17H,7-8,15H2,1-3H3
InChIKeyBQKRPINXGJECPU-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.71
Rot. Bonds6

About 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone

1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone (PubChem CID 10377479) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone
PubChem CID10377479
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone
SMILESCC(=O)c1cc(C(C)C)ccc1OCC(O)CN
InChIInChI=1S/C14H21NO3/c1-9(2)11-4-5-14(13(6-11)10(3)16)18-8-12(17)7-15/h4-6,9,12,17H,7-8,15H2,1-3H3
InChIKeyBQKRPINXGJECPU-UHFFFAOYSA-N
XLogP1.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-acetyl-4-propan-2-ylphenyl) 2-hydroxypropanoate
CID 90191595
1-amino-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 16642374
1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848
1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone
CID 112560860
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
CID 166001159
1-amino-3-(2,4-diaminophenoxy)propan-2-ol
CID 19835524

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone?
The IUPAC name of 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone (CID 10377479) is 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone.
What is the SMILES notation for 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone?
The canonical SMILES for 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone is CC(=O)c1cc(C(C)C)ccc1OCC(O)CN.
What is the InChIKey of 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone?
The InChIKey is BQKRPINXGJECPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)11-4-5-14(13(6-11)10(3)16)18-8-12(17)7-15/h4-6,9,12,17H,7-8,15H2,1-3H3.
What are the key properties of 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone?
1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone is sourced from PubChem (CID 10377479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).