1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol

C12H15ClN2O4 — CID 62112261

IUPAC1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CNC2CC2)cc1Cl
InChIInChI=1S/C12H15ClN2O4/c13-11-5-10(3-4-12(11)15(17)18)19-7-9(16)6-14-8-1-2-8/h3-5,8-9,14,16H,1-2,6-7H2
InChIKeyGLBRWBGNJUOHEU-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.74
Rot. Bonds7

About 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol

1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol (PubChem CID 62112261) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
PubChem CID62112261
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CNC2CC2)cc1Cl
InChIInChI=1S/C12H15ClN2O4/c13-11-5-10(3-4-12(11)15(17)18)19-7-9(16)6-14-8-1-2-8/h3-5,8-9,14,16H,1-2,6-7H2
InChIKeyGLBRWBGNJUOHEU-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-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol
CID 103201565
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 107716500
1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476090
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
3-(3-chloro-4-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanamide
CID 62113973
1-(4-chlorophenoxy)-3-(cyclooctylamino)propan-2-ol
CID 60635581
2-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol?
The IUPAC name of 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol (CID 62112261) is 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol?
The canonical SMILES for 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)CNC2CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol?
The InChIKey is GLBRWBGNJUOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-11-5-10(3-4-12(11)15(17)18)19-7-9(16)6-14-8-1-2-8/h3-5,8-9,14,16H,1-2,6-7H2.
What are the key properties of 1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol?
1-(3-chloro-4-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-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol is sourced from PubChem (CID 62112261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).