1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol

C12H16BrClN2O4 — CID 43379234

IUPAC1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrClN2O4/c1-2-3-15-6-9(17)7-20-12-10(13)4-8(14)5-11(12)16(18)19/h4-5,9,15,17H,2-3,6-7H2,1H3
InChIKeyCQHCQOCTILSSAS-UHFFFAOYSA-N
MW367.63 g/mol
LogP2.75
Rot. Bonds8

About 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol

1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol (PubChem CID 43379234) has the molecular formula C12H16BrClN2O4 and a molecular weight of 367.63 g/mol. Its IUPAC name is 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
PubChem CID43379234
Molecular FormulaC12H16BrClN2O4
Molecular Weight367.63 g/mol
Exact Mass366.00
IUPAC Name1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrClN2O4/c1-2-3-15-6-9(17)7-20-12-10(13)4-8(14)5-11(12)16(18)19/h4-5,9,15,17H,2-3,6-7H2,1H3
InChIKeyCQHCQOCTILSSAS-UHFFFAOYSA-N
XLogP2.75
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 43166275
methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
CID 43538092
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476191
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
4-(2-bromo-4-chloro-6-nitrophenoxy)butanehydrazide
CID 63569638
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
2-(2-bromo-4-chloro-6-nitrophenoxy)pentanehydrazide
CID 83048156
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol (CID 43379234) is 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is CQHCQOCTILSSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O4/c1-2-3-15-6-9(17)7-20-12-10(13)4-8(14)5-11(12)16(18)19/h4-5,9,15,17H,2-3,6-7H2,1H3.
What are the key properties of 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol?
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol has a molecular weight of 367.63 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 43379234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).