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

C13H19ClN2O4 — CID 115476090

IUPAC1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H19ClN2O4/c1-9(2)6-15-7-10(17)8-20-11-3-4-13(16(18)19)12(14)5-11/h3-5,9-10,15,17H,6-8H2,1-2H3
InChIKeyMPRGHPCDEVXLCA-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.23
Rot. Bonds8

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

1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol (PubChem CID 115476090) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
PubChem CID115476090
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H19ClN2O4/c1-9(2)6-15-7-10(17)8-20-11-3-4-13(16(18)19)12(14)5-11/h3-5,9-10,15,17H,6-8H2,1-2H3
InChIKeyMPRGHPCDEVXLCA-UHFFFAOYSA-N
XLogP2.23
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.23
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-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 62112261
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476087
1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476191
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
CID 55036073
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
CID 64757700

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol (CID 115476090) is 1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)COc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is MPRGHPCDEVXLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4/c1-9(2)6-15-7-10(17)8-20-11-3-4-13(16(18)19)12(14)5-11/h3-5,9-10,15,17H,6-8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 302.76 g/mol, XLogP of 2.23, 8 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-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 115476090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).