1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol

C12H15ClN2O4 — CID 107716500

IUPAC1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
SMILESO=[N+]([O-])c1cccc(Cl)c1OCC(O)CNC1CC1
InChIInChI=1S/C12H15ClN2O4/c13-10-2-1-3-11(15(17)18)12(10)19-7-9(16)6-14-8-4-5-8/h1-3,8-9,14,16H,4-7H2
InChIKeyAEASQTBHJMFTJC-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.74
Rot. Bonds7

About 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol

1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol (PubChem CID 107716500) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
PubChem CID107716500
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
SMILESO=[N+]([O-])c1cccc(Cl)c1OCC(O)CNC1CC1
InChIInChI=1S/C12H15ClN2O4/c13-10-2-1-3-11(15(17)18)12(10)19-7-9(16)6-14-8-4-5-8/h1-3,8-9,14,16H,4-7H2
InChIKeyAEASQTBHJMFTJC-UHFFFAOYSA-N
XLogP1.74
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 62112261
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(2-chloro-6-fluorophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 83050665
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 107716495
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]cyclohexan-1-ol
CID 62360958
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
1-(2,3-dichlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 111466535
1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol
CID 103201565
3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol
CID 112609889
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol?
The IUPAC name of 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol (CID 107716500) is 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol.
What is the SMILES notation for 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol?
The canonical SMILES for 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol is O=[N+]([O-])c1cccc(Cl)c1OCC(O)CNC1CC1.
What is the InChIKey of 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol?
The InChIKey is AEASQTBHJMFTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-10-2-1-3-11(15(17)18)12(10)19-7-9(16)6-14-8-4-5-8/h1-3,8-9,14,16H,4-7H2.
What are the key properties of 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol?
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol has a molecular weight of 286.71 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol is sourced from PubChem (CID 107716500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).