1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol

C12H16Br3NO2 — CID 43166275

IUPAC1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
SMILESCCCNCC(O)COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H16Br3NO2/c1-2-3-16-6-9(17)7-18-12-10(14)4-8(13)5-11(12)15/h4-5,9,16-17H,2-3,6-7H2,1H3
InChIKeyJQDOUEPDWNDFER-UHFFFAOYSA-N
MW445.98 g/mol
LogP3.71
Rot. Bonds7

About 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol

1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol (PubChem CID 43166275) has the molecular formula C12H16Br3NO2 and a molecular weight of 445.98 g/mol. Its IUPAC name is 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
PubChem CID43166275
Molecular FormulaC12H16Br3NO2
Molecular Weight445.98 g/mol
Exact Mass442.87
IUPAC Name1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
SMILESCCCNCC(O)COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H16Br3NO2/c1-2-3-16-6-9(17)7-18-12-10(14)4-8(13)5-11(12)15/h4-5,9,16-17H,2-3,6-7H2,1H3
InChIKeyJQDOUEPDWNDFER-UHFFFAOYSA-N
XLogP3.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734
1-[(4-bromophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 82828085
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 107742508
1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol
CID 20513310
N-methyl-1-(2,4,6-tribromophenoxy)pentan-2-amine
CID 63500708
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride
CID 16807411
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol?
The IUPAC name of 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol (CID 43166275) is 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol.
What is the SMILES notation for 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol?
The canonical SMILES for 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol is CCCNCC(O)COc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol?
The InChIKey is JQDOUEPDWNDFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br3NO2/c1-2-3-16-6-9(17)7-18-12-10(14)4-8(13)5-11(12)15/h4-5,9,16-17H,2-3,6-7H2,1H3.
What are the key properties of 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol?
1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol has a molecular weight of 445.98 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol is sourced from PubChem (CID 43166275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).