1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid

C22H35NO6 — CID 157078518

IUPAC1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid
SMILESCCCC(C)(C)NCC(O)COc1ccccc1C1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO2.C2H2O4/c1-4-13-20(2,3)21-14-17(22)15-23-19-12-8-7-11-18(19)16-9-5-6-10-16;3-1(4)2(5)6/h7-8,11-12,16-17,21-22H,4-6,9-10,13-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyADGJNLGXZHRHGC-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.41
Rot. Bonds9

About 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid

1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid (PubChem CID 157078518) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid
PubChem CID157078518
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid
SMILESCCCC(C)(C)NCC(O)COc1ccccc1C1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO2.C2H2O4/c1-4-13-20(2,3)21-14-17(22)15-23-19-12-8-7-11-18(19)16-9-5-6-10-16;3-1(4)2(5)6/h7-8,11-12,16-17,21-22H,4-6,9-10,13-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyADGJNLGXZHRHGC-UHFFFAOYSA-N
XLogP3.41
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cycloheptylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 70048759
1-chloro-3-(2-cyclohexylphenoxy)propan-2-ol
CID 131857261
1-(2-cycloheptylphenoxy)-3-[methyl(2-methylbutyl)amino]propan-2-ol
CID 22113429
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
1-(4-fluorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609743
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657
bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate
CID 57135087
1-(2-methylpentan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 115609672
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
(2-cyclohexylphenyl) N-tert-butylcarbamate
CID 174539940
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate
CID 11282059

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid?
The IUPAC name of 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid (CID 157078518) is 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid?
The canonical SMILES for 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid is CCCC(C)(C)NCC(O)COc1ccccc1C1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid?
The InChIKey is ADGJNLGXZHRHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2.C2H2O4/c1-4-13-20(2,3)21-14-17(22)15-23-19-12-8-7-11-18(19)16-9-5-6-10-16;3-1(4)2(5)6/h7-8,11-12,16-17,21-22H,4-6,9-10,13-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid?
1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid has a molecular weight of 409.52 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid is sourced from PubChem (CID 157078518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).