3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol

C12H17Br2NO2 — CID 43220362

IUPAC3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
SMILESCCOc1c(Br)cc(CNCCCO)cc1Br
InChIInChI=1S/C12H17Br2NO2/c1-2-17-12-10(13)6-9(7-11(12)14)8-15-4-3-5-16/h6-7,15-16H,2-5,8H2,1H3
InChIKeyJASPPQLBTXHOJP-UHFFFAOYSA-N
MW367.08 g/mol
LogP3.08
Rot. Bonds7

About 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol

3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol (PubChem CID 43220362) has the molecular formula C12H17Br2NO2 and a molecular weight of 367.08 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
PubChem CID43220362
Molecular FormulaC12H17Br2NO2
Molecular Weight367.08 g/mol
Exact Mass364.96
IUPAC Name3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
SMILESCCOc1c(Br)cc(CNCCCO)cc1Br
InChIInChI=1S/C12H17Br2NO2/c1-2-17-12-10(13)6-9(7-11(12)14)8-15-4-3-5-16/h6-7,15-16H,2-5,8H2,1H3
InChIKeyJASPPQLBTXHOJP-UHFFFAOYSA-N
XLogP3.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 53.08
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

5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17159816
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
CID 43770585
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225545
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17159852
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581412
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol (CID 43220362) is 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol is CCOc1c(Br)cc(CNCCCO)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol?
The InChIKey is JASPPQLBTXHOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2/c1-2-17-12-10(13)6-9(7-11(12)14)8-15-4-3-5-16/h6-7,15-16H,2-5,8H2,1H3.
What are the key properties of 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol?
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol has a molecular weight of 367.08 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 43220362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).