1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid

C20H27NO7 — CID 18593406

IUPAC1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
SMILESCc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H25NO3.C2H2O4/c1-13(2)17-7-6-14(3)9-18(17)22-12-15(20)10-19-11-16-5-4-8-21-16;3-1(4)2(5)6/h4-9,13,15,19-20H,10-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXCQSZSGXQVAAIK-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.40
Rot. Bonds8

About 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid

1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid (PubChem CID 18593406) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
PubChem CID18593406
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
SMILESCc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H25NO3.C2H2O4/c1-13(2)17-7-6-14(3)9-18(17)22-12-15(20)10-19-11-16-5-4-8-21-16;3-1(4)2(5)6/h4-9,13,15,19-20H,10-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXCQSZSGXQVAAIK-UHFFFAOYSA-N
XLogP2.40
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 41300568
1-(2-hydroxyethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
CID 18593413
1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
CID 18593407
(2R)-1-(methylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 41300592
N,N-bis(furan-2-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 112767079
(2S)-1-(furan-2-ylmethylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 1490629
(2R)-1-(furan-2-ylmethylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 7223566
1-(2,3-dichlorophenoxy)-3-(furan-2-ylmethylamino)propan-2-ol
CID 110906839
(2S)-1-(4-chloro-3-methylphenoxy)-3-(furan-2-ylmethylamino)propan-2-ol
CID 41300610
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
methyl 2-methyl-3-(5-methyl-2-propan-2-ylphenoxy)propanoate
CID 43537579
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(furan-2-ylmethylamino)propan-2-ol
CID 25363046

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid?
The IUPAC name of 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid (CID 18593406) is 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid?
The canonical SMILES for 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid is Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid?
The InChIKey is XCQSZSGXQVAAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3.C2H2O4/c1-13(2)17-7-6-14(3)9-18(17)22-12-15(20)10-19-11-16-5-4-8-21-16;3-1(4)2(5)6/h4-9,13,15,19-20H,10-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid?
1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid has a molecular weight of 393.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid is sourced from PubChem (CID 18593406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).