N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine

C15H23Br2NO3 — CID 43225545

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCCOc1c(Br)cc(CNCCCOCCOC)cc1Br
InChIInChI=1S/C15H23Br2NO3/c1-3-21-15-13(16)9-12(10-14(15)17)11-18-5-4-6-20-8-7-19-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyFDSMMKMWMXXILR-UHFFFAOYSA-N
MW425.16 g/mol
LogP3.75
Rot. Bonds11

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine (PubChem CID 43225545) has the molecular formula C15H23Br2NO3 and a molecular weight of 425.16 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
PubChem CID43225545
Molecular FormulaC15H23Br2NO3
Molecular Weight425.16 g/mol
Exact Mass423.00
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCCOc1c(Br)cc(CNCCCOCCOC)cc1Br
InChIInChI=1S/C15H23Br2NO3/c1-3-21-15-13(16)9-12(10-14(15)17)11-18-5-4-6-20-8-7-19-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyFDSMMKMWMXXILR-UHFFFAOYSA-N
XLogP3.75
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.16
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17159816
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine (CID 43225545) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine is CCOc1c(Br)cc(CNCCCOCCOC)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The InChIKey is FDSMMKMWMXXILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO3/c1-3-21-15-13(16)9-12(10-14(15)17)11-18-5-4-6-20-8-7-19-2/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine has a molecular weight of 425.16 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine is sourced from PubChem (CID 43225545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).