(2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol

C20H30N2O2 — CID 10761447

IUPAC(2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol
SMILESCC(C)(C)c1ccc(NC[C@@H](O)CON=C(C2CC2)C2CC2)cc1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)16-8-10-17(11-9-16)21-12-18(23)13-24-22-19(14-4-5-14)15-6-7-15/h8-11,14-15,18,21,23H,4-7,12-13H2,1-3H3/t18-/m1/s1
InChIKeyBZZGFQBQMDECGA-GOSISDBHSA-N
MW330.47 g/mol
LogP3.95
Rot. Bonds8

About (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol

(2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol (PubChem CID 10761447) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol
PubChem CID10761447
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol
SMILESCC(C)(C)c1ccc(NC[C@@H](O)CON=C(C2CC2)C2CC2)cc1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)16-8-10-17(11-9-16)21-12-18(23)13-24-22-19(14-4-5-14)15-6-7-15/h8-11,14-15,18,21,23H,4-7,12-13H2,1-3H3/t18-/m1/s1
InChIKeyBZZGFQBQMDECGA-GOSISDBHSA-N
XLogP3.95
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol?
The IUPAC name of (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol (CID 10761447) is (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol.
What is the SMILES notation for (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol?
The canonical SMILES for (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol is CC(C)(C)c1ccc(NC[C@@H](O)CON=C(C2CC2)C2CC2)cc1.
What is the InChIKey of (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol?
The InChIKey is BZZGFQBQMDECGA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20(2,3)16-8-10-17(11-9-16)21-12-18(23)13-24-22-19(14-4-5-14)15-6-7-15/h8-11,14-15,18,21,23H,4-7,12-13H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol?
(2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol has a molecular weight of 330.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol is sourced from PubChem (CID 10761447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).