2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol

C15H24Br2N2O2 — CID 29241687

IUPAC2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol
SMILESCCCOc1c(Br)cc(Br)cc1CNCCCNCCO
InChIInChI=1S/C15H24Br2N2O2/c1-2-8-21-15-12(9-13(16)10-14(15)17)11-19-5-3-4-18-6-7-20/h9-10,18-20H,2-8,11H2,1H3
InChIKeyHTZIQKKQSJMEDB-UHFFFAOYSA-N
MW424.18 g/mol
LogP3.06
Rot. Bonds11

About 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol

2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol (PubChem CID 29241687) has the molecular formula C15H24Br2N2O2 and a molecular weight of 424.18 g/mol. Its IUPAC name is 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol
PubChem CID29241687
Molecular FormulaC15H24Br2N2O2
Molecular Weight424.18 g/mol
Exact Mass422.02
IUPAC Name2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol
SMILESCCCOc1c(Br)cc(Br)cc1CNCCCNCCO
InChIInChI=1S/C15H24Br2N2O2/c1-2-8-21-15-12(9-13(16)10-14(15)17)11-19-5-3-4-18-6-7-20/h9-10,18-20H,2-8,11H2,1H3
InChIKeyHTZIQKKQSJMEDB-UHFFFAOYSA-N
XLogP3.06
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241691
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclopropanamine
CID 29225012
N-[2-(2,4,6-tribromophenoxy)ethyl]hexan-1-amine
CID 63507010
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine
CID 29225030
2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 115961322
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine
CID 141103655

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol?
The IUPAC name of 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol (CID 29241687) is 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol.
What is the SMILES notation for 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol?
The canonical SMILES for 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol is CCCOc1c(Br)cc(Br)cc1CNCCCNCCO.
What is the InChIKey of 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol?
The InChIKey is HTZIQKKQSJMEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Br2N2O2/c1-2-8-21-15-12(9-13(16)10-14(15)17)11-19-5-3-4-18-6-7-20/h9-10,18-20H,2-8,11H2,1H3.
What are the key properties of 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol?
2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol has a molecular weight of 424.18 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol is sourced from PubChem (CID 29241687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).