1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol

C23H30N2O5 — CID 57231052

IUPAC1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol
SMILESC=CCOc1c(OCC(O)CN(Cc2ccccc2)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H30N2O5/c1-5-14-29-22-20(25(27)28)12-9-13-21(22)30-17-19(26)16-24(23(2,3)4)15-18-10-7-6-8-11-18/h5-13,19,26H,1,14-17H2,2-4H3
InChIKeyXYWGYYPGARPLEM-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.20
Rot. Bonds11

About 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol

1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol (PubChem CID 57231052) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol
PubChem CID57231052
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol
SMILESC=CCOc1c(OCC(O)CN(Cc2ccccc2)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H30N2O5/c1-5-14-29-22-20(25(27)28)12-9-13-21(22)30-17-19(26)16-24(23(2,3)4)15-18-10-7-6-8-11-18/h5-13,19,26H,1,14-17H2,2-4H3
InChIKeyXYWGYYPGARPLEM-UHFFFAOYSA-N
XLogP4.20
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol (CID 57231052) is 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol is C=CCOc1c(OCC(O)CN(Cc2ccccc2)C(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol?
The InChIKey is XYWGYYPGARPLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-14-29-22-20(25(27)28)12-9-13-21(22)30-17-19(26)16-24(23(2,3)4)15-18-10-7-6-8-11-18/h5-13,19,26H,1,14-17H2,2-4H3.
What are the key properties of 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol?
1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol has a molecular weight of 414.50 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(tert-butyl)amino]-3-(3-nitro-2-prop-2-enoxyphenoxy)propan-2-ol is sourced from PubChem (CID 57231052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).