(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol

C15H22N2O5 — CID 125487700

IUPAC(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESC=CCOc1ccc([N+](=O)[O-])cc1OC[C@@H](O)CNC(C)C
InChIInChI=1S/C15H22N2O5/c1-4-7-21-14-6-5-12(17(19)20)8-15(14)22-10-13(18)9-16-11(2)3/h4-6,8,11,13,16,18H,1,7,9-10H2,2-3H3/t13-/m0/s1
InChIKeyNOZHXPXUCKLIQD-ZDUSSCGKSA-N
MW310.35 g/mol
LogP1.90
Rot. Bonds10

About (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol

(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 125487700) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID125487700
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESC=CCOc1ccc([N+](=O)[O-])cc1OC[C@@H](O)CNC(C)C
InChIInChI=1S/C15H22N2O5/c1-4-7-21-14-6-5-12(17(19)20)8-15(14)22-10-13(18)9-16-11(2)3/h4-6,8,11,13,16,18H,1,7,9-10H2,2-3H3/t13-/m0/s1
InChIKeyNOZHXPXUCKLIQD-ZDUSSCGKSA-N
XLogP1.90
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
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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Related Compounds

(2R)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487699
(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487722
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
1-(4-amino-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154192524
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089676

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol (CID 125487700) is (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol is C=CCOc1ccc([N+](=O)[O-])cc1OC[C@@H](O)CNC(C)C.
What is the InChIKey of (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is NOZHXPXUCKLIQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-4-7-21-14-6-5-12(17(19)20)8-15(14)22-10-13(18)9-16-11(2)3/h4-6,8,11,13,16,18H,1,7,9-10H2,2-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 310.35 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 125487700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).