(1-amino-3-octoxypropyl) acetate

C13H27NO3 — CID 20976940

IUPAC(1-amino-3-octoxypropyl) acetate
SMILESCCCCCCCCOCCC(N)OC(C)=O
InChIInChI=1S/C13H27NO3/c1-3-4-5-6-7-8-10-16-11-9-13(14)17-12(2)15/h13H,3-11,14H2,1-2H3
InChIKeyCAPOGVNBMGNVNG-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.60
Rot. Bonds11

About (1-amino-3-octoxypropyl) acetate

(1-amino-3-octoxypropyl) acetate (PubChem CID 20976940) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (1-amino-3-octoxypropyl) acetate.

Molecular Properties

Compound Name(1-amino-3-octoxypropyl) acetate
PubChem CID20976940
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(1-amino-3-octoxypropyl) acetate
SMILESCCCCCCCCOCCC(N)OC(C)=O
InChIInChI=1S/C13H27NO3/c1-3-4-5-6-7-8-10-16-11-9-13(14)17-12(2)15/h13H,3-11,14H2,1-2H3
InChIKeyCAPOGVNBMGNVNG-UHFFFAOYSA-N
XLogP2.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-aminobutyl acetate
CID 22643639
methyl 2-amino-4-heptoxybutanoate
CID 63039834
2-(2-decoxyethoxy)ethyl acetate
CID 526732
3-octoxypropyl acetate
CID 21272964
potassium;hydride;2-tetradecoxyethyl acetate
CID 174815000
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
bis(1-aminodecyl) oxalate
CID 174693733
1-pentoxypropan-2-yl acetate
CID 87356806
sodium;acetic acid;hydride;1-tridecoxytridecane
CID 173362445
sodium;1-decoxydecane;acetate
CID 154928791
1-acetyloxytetradecyl acetate
CID 88785738
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-octoxypropyl) acetate?
The IUPAC name of (1-amino-3-octoxypropyl) acetate (CID 20976940) is (1-amino-3-octoxypropyl) acetate.
What is the SMILES notation for (1-amino-3-octoxypropyl) acetate?
The canonical SMILES for (1-amino-3-octoxypropyl) acetate is CCCCCCCCOCCC(N)OC(C)=O.
What is the InChIKey of (1-amino-3-octoxypropyl) acetate?
The InChIKey is CAPOGVNBMGNVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-3-4-5-6-7-8-10-16-11-9-13(14)17-12(2)15/h13H,3-11,14H2,1-2H3.
What are the key properties of (1-amino-3-octoxypropyl) acetate?
(1-amino-3-octoxypropyl) acetate has a molecular weight of 245.36 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-octoxypropyl) acetate is sourced from PubChem (CID 20976940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).