1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol

C12H17BrN2O4 — CID 103009734

IUPAC1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H17BrN2O4/c1-2-5-14-7-10(16)8-19-12-6-9(15(17)18)3-4-11(12)13/h3-4,6,10,14,16H,2,5,7-8H2,1H3
InChIKeyBEHQVWPOWVKYRH-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.10
Rot. Bonds8

About 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol

1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol (PubChem CID 103009734) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
PubChem CID103009734
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H17BrN2O4/c1-2-5-14-7-10(16)8-19-12-6-9(15(17)18)3-4-11(12)13/h3-4,6,10,14,16H,2,5,7-8H2,1H3
InChIKeyBEHQVWPOWVKYRH-UHFFFAOYSA-N
XLogP2.10
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.10
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'}

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Related Compounds

1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 43166275
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol (CID 103009734) is 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is BEHQVWPOWVKYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-2-5-14-7-10(16)8-19-12-6-9(15(17)18)3-4-11(12)13/h3-4,6,10,14,16H,2,5,7-8H2,1H3.
What are the key properties of 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol?
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol has a molecular weight of 333.18 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 103009734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).