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

C20H31NO6 — CID 18593407

IUPAC1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
SMILESCc1ccc(C(C)C)c(OCC(O)CNC2CCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NO2.C2H2O4/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15;3-1(4)2(5)6/h8-10,13,15-16,19-20H,4-7,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySEISRPCRWHTYEO-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.55
Rot. Bonds7

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

1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid (PubChem CID 18593407) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
PubChem CID18593407
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
SMILESCc1ccc(C(C)C)c(OCC(O)CNC2CCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NO2.C2H2O4/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15;3-1(4)2(5)6/h8-10,13,15-16,19-20H,4-7,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySEISRPCRWHTYEO-UHFFFAOYSA-N
XLogP2.55
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.55
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-hydroxyethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
CID 18593413
1-(cyclobutylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 62415346
1-(cyclooctylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4799215
(2R)-1-(methylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 41300592
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-(cyclopentylamino)propan-2-ol
CID 2304367
N-cyclohexyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 94840112
1-(furan-2-ylmethylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
CID 18593406
(2S)-1-(dicyclohexylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 35583289
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7079783
1-cyclohexyl-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
CID 104748451
ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate
CID 7875002
(5-methyl-2-propan-2-ylphenyl) N-cyclohexylcarbamate
CID 134151064

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid?
The IUPAC name of 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid (CID 18593407) is 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid?
The canonical SMILES for 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid is Cc1ccc(C(C)C)c(OCC(O)CNC2CCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid?
The InChIKey is SEISRPCRWHTYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.C2H2O4/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15;3-1(4)2(5)6/h8-10,13,15-16,19-20H,4-7,11-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid?
1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid has a molecular weight of 381.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid is sourced from PubChem (CID 18593407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).