1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate

C21H47ClN2O8 — CID 161100248

IUPAC1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate
SMILESCC(O)CN.CCN(CC)CC.CCOC(C)=O.COC(=O)CCC(C)O.COC(=O)Cl
InChIInChI=1S/C6H15N.C6H12O3.C4H8O2.C3H9NO.C2H3ClO2/c1-4-7(5-2)6-3;1-5(7)3-4-6(8)9-2;1-3-6-4(2)5;1-3(5)2-4;1-5-2(3)4/h4-6H2,1-3H3;5,7H,3-4H2,1-2H3;3H2,1-2H3;3,5H,2,4H2,1H3;1H3
InChIKeyUIICGALUDBQDAT-UHFFFAOYSA-N
MW491.07 g/mol
LogP2.56
Rot. Bonds8

About 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate

1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate (PubChem CID 161100248) has the molecular formula C21H47ClN2O8 and a molecular weight of 491.07 g/mol. Its IUPAC name is 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate.

Molecular Properties

Compound Name1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate
PubChem CID161100248
Molecular FormulaC21H47ClN2O8
Molecular Weight491.07 g/mol
Exact Mass490.30
IUPAC Name1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate
SMILESCC(O)CN.CCN(CC)CC.CCOC(C)=O.COC(=O)CCC(C)O.COC(=O)Cl
InChIInChI=1S/C6H15N.C6H12O3.C4H8O2.C3H9NO.C2H3ClO2/c1-4-7(5-2)6-3;1-5(7)3-4-6(8)9-2;1-3-6-4(2)5;1-3(5)2-4;1-5-2(3)4/h4-6H2,1-3H3;5,7H,3-4H2,1-2H3;3H2,1-2H3;3,5H,2,4H2,1H3;1H3
InChIKeyUIICGALUDBQDAT-UHFFFAOYSA-N
XLogP2.56
TPSA148.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.07
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

dichloromethane;N,N-diethylethanamine;ethyl acetate;methanol
CID 22169411
methyl 3-[ethyl(2-hydroxypropyl)amino]propanoate
CID 62026208
N,N-diethylethanamine;ethyl methyl carbonate
CID 175445497
bis(butan-2-ol);ethyl acetate
CID 139558654
methyl 5-acetyloxy-4-(2-hydroxypropoxy)pentanoate
CID 57263356
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl acetate;methoxymethane;propane-1,2-diol
CID 175107858
ethyl acetate;propan-2-ol;hydrate
CID 22041847
dichloromethane;ethane;ethyl acetate
CID 174366150
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 173321498
chloroform;ethyl acetate
CID 22063688

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate?
The IUPAC name of 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate (CID 161100248) is 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate.
What is the SMILES notation for 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate?
The canonical SMILES for 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate is CC(O)CN.CCN(CC)CC.CCOC(C)=O.COC(=O)CCC(C)O.COC(=O)Cl.
What is the InChIKey of 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate?
The InChIKey is UIICGALUDBQDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C6H12O3.C4H8O2.C3H9NO.C2H3ClO2/c1-4-7(5-2)6-3;1-5(7)3-4-6(8)9-2;1-3-6-4(2)5;1-3(5)2-4;1-5-2(3)4/h4-6H2,1-3H3;5,7H,3-4H2,1-2H3;3H2,1-2H3;3,5H,2,4H2,1H3;1H3.
What are the key properties of 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate?
1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate has a molecular weight of 491.07 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-ol;N,N-diethylethanamine;ethyl acetate;methyl carbonochloridate;methyl 4-hydroxypentanoate is sourced from PubChem (CID 161100248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).