3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate

C23H32ClNO6 — CID 159144991

IUPAC3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate
SMILESNCCCO.O=C(CCCCO)OCc1ccccc1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C12H16O3.C8H7ClO2.C3H9NO/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;9-8(10)11-6-7-4-2-1-3-5-7;4-2-1-3-5/h1-3,6-7,13H,4-5,8-10H2;1-5H,6H2;5H,1-4H2
InChIKeyKIOJULXRPCZYLE-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.78
Rot. Bonds10

About 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate

3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate (PubChem CID 159144991) has the molecular formula C23H32ClNO6 and a molecular weight of 453.96 g/mol. Its IUPAC name is 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate.

Molecular Properties

Compound Name3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate
PubChem CID159144991
Molecular FormulaC23H32ClNO6
Molecular Weight453.96 g/mol
Exact Mass453.19
IUPAC Name3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate
SMILESNCCCO.O=C(CCCCO)OCc1ccccc1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C12H16O3.C8H7ClO2.C3H9NO/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;9-8(10)11-6-7-4-2-1-3-5-7;4-2-1-3-5/h1-3,6-7,13H,4-5,8-10H2;1-5H,6H2;5H,1-4H2
InChIKeyKIOJULXRPCZYLE-UHFFFAOYSA-N
XLogP3.78
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate?
The IUPAC name of 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate (CID 159144991) is 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate.
What is the SMILES notation for 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate?
The canonical SMILES for 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate is NCCCO.O=C(CCCCO)OCc1ccccc1.O=C(Cl)OCc1ccccc1.
What is the InChIKey of 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate?
The InChIKey is KIOJULXRPCZYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C8H7ClO2.C3H9NO/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;9-8(10)11-6-7-4-2-1-3-5-7;4-2-1-3-5/h1-3,6-7,13H,4-5,8-10H2;1-5H,6H2;5H,1-4H2.
What are the key properties of 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate?
3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate has a molecular weight of 453.96 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate is sourced from PubChem (CID 159144991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).