3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride

C16H26Br2ClNO2 — CID 17207938

IUPAC3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1cc(Br)c(OCC)c(Br)c1.Cl
InChIInChI=1S/C16H25Br2NO2.ClH/c1-3-5-8-20-9-6-7-19-12-13-10-14(17)16(21-4-2)15(18)11-13;/h10-11,19H,3-9,12H2,1-2H3;1H
InChIKeyRQHVCOCLUOWDIV-UHFFFAOYSA-N
MW459.65 g/mol
LogP5.33
Rot. Bonds11

About 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride

3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17207938) has the molecular formula C16H26Br2ClNO2 and a molecular weight of 459.65 g/mol. Its IUPAC name is 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17207938
Molecular FormulaC16H26Br2ClNO2
Molecular Weight459.65 g/mol
Exact Mass457.00
IUPAC Name3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1cc(Br)c(OCC)c(Br)c1.Cl
InChIInChI=1S/C16H25Br2NO2.ClH/c1-3-5-8-20-9-6-7-19-12-13-10-14(17)16(21-4-2)15(18)11-13;/h10-11,19H,3-9,12H2,1-2H3;1H
InChIKeyRQHVCOCLUOWDIV-UHFFFAOYSA-N
XLogP5.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225545
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17159816
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207804
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride (CID 17207938) is 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride is CCCCOCCCNCc1cc(Br)c(OCC)c(Br)c1.Cl.
What is the InChIKey of 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is RQHVCOCLUOWDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2NO2.ClH/c1-3-5-8-20-9-6-7-19-12-13-10-14(17)16(21-4-2)15(18)11-13;/h10-11,19H,3-9,12H2,1-2H3;1H.
What are the key properties of 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride?
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 459.65 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17207938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).