1,3-Propanediol, 2-amino-, 1-acetate

C5H11NO3 — CID 14465061

IUPAC(2-amino-3-hydroxypropyl) acetate
SMILESCC(=O)OCC(CO)N
InChIInChI=1S/C5H11NO3/c1-4(8)9-3-5(6)2-7/h5,7H,2-3,6H2,1H3
InChIKeyPLNKLNFRKMRPIU-UHFFFAOYSA-N
MW133.15 g/mol
LogP-1.40
Rot. Bonds4

About 1,3-Propanediol, 2-amino-, 1-acetate

1,3-Propanediol, 2-amino-, 1-acetate (PubChem CID 14465061) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is (2-amino-3-hydroxypropyl) acetate.

Molecular Properties

Compound Name1,3-Propanediol, 2-amino-, 1-acetate
PubChem CID14465061
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name(2-amino-3-hydroxypropyl) acetate
SMILESCC(=O)OCC(CO)N
InChIInChI=1S/C5H11NO3/c1-4(8)9-3-5(6)2-7/h5,7H,2-3,6H2,1H3
InChIKeyPLNKLNFRKMRPIU-UHFFFAOYSA-N
XLogP-1.40
TPSA72.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity94

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-Propanediol, 2-amino-, 1-acetate?
The IUPAC name of 1,3-Propanediol, 2-amino-, 1-acetate (CID 14465061) is (2-amino-3-hydroxypropyl) acetate.
What is the SMILES notation for 1,3-Propanediol, 2-amino-, 1-acetate?
The canonical SMILES for 1,3-Propanediol, 2-amino-, 1-acetate is CC(=O)OCC(CO)N.
What is the InChIKey of 1,3-Propanediol, 2-amino-, 1-acetate?
The InChIKey is PLNKLNFRKMRPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-4(8)9-3-5(6)2-7/h5,7H,2-3,6H2,1H3.
What are the key properties of 1,3-Propanediol, 2-amino-, 1-acetate?
1,3-Propanediol, 2-amino-, 1-acetate has a molecular weight of 133.15 g/mol, XLogP of -1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Propanediol, 2-amino-, 1-acetate is sourced from PubChem (CID 14465061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).