3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol

C14H21Br2NO2 — CID 107742468

IUPAC3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol
SMILESCCCNCc1cc(Br)c(OC(C)C(C)O)c(Br)c1
InChIInChI=1S/C14H21Br2NO2/c1-4-5-17-8-11-6-12(15)14(13(16)7-11)19-10(3)9(2)18/h6-7,9-10,17-18H,4-5,8H2,1-3H3
InChIKeyKONOCBMFGWYAKB-UHFFFAOYSA-N
MW395.14 g/mol
LogP3.86
Rot. Bonds7

About 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol

3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol (PubChem CID 107742468) has the molecular formula C14H21Br2NO2 and a molecular weight of 395.14 g/mol. Its IUPAC name is 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol.

Molecular Properties

Compound Name3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol
PubChem CID107742468
Molecular FormulaC14H21Br2NO2
Molecular Weight395.14 g/mol
Exact Mass392.99
IUPAC Name3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol
SMILESCCCNCc1cc(Br)c(OC(C)C(C)O)c(Br)c1
InChIInChI=1S/C14H21Br2NO2/c1-4-5-17-8-11-6-12(15)14(13(16)7-11)19-10(3)9(2)18/h6-7,9-10,17-18H,4-5,8H2,1-3H3
InChIKeyKONOCBMFGWYAKB-UHFFFAOYSA-N
XLogP3.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 53.86
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

3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 107742508
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 107742555
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
CID 107742259
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276756
2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 114266685
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[(3,5-dimethyl-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890682
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107738922

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol?
The IUPAC name of 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol (CID 107742468) is 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol.
What is the SMILES notation for 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol?
The canonical SMILES for 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol is CCCNCc1cc(Br)c(OC(C)C(C)O)c(Br)c1.
What is the InChIKey of 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol?
The InChIKey is KONOCBMFGWYAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2NO2/c1-4-5-17-8-11-6-12(15)14(13(16)7-11)19-10(3)9(2)18/h6-7,9-10,17-18H,4-5,8H2,1-3H3.
What are the key properties of 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol?
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol has a molecular weight of 395.14 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol is sourced from PubChem (CID 107742468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).