N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine

C15H24BrNO3 — CID 43626976

IUPACN-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
SMILESCCOc1cc(CNC(C)C)cc(Br)c1OCCOC
InChIInChI=1S/C15H24BrNO3/c1-5-19-14-9-12(10-17-11(2)3)8-13(16)15(14)20-7-6-18-4/h8-9,11,17H,5-7,10H2,1-4H3
InChIKeyYHSYSBGSWOUWJG-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.37
Rot. Bonds9

About N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine (PubChem CID 43626976) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
PubChem CID43626976
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC NameN-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
SMILESCCOc1cc(CNC(C)C)cc(Br)c1OCCOC
InChIInChI=1S/C15H24BrNO3/c1-5-19-14-9-12(10-17-11(2)3)8-13(16)15(14)20-7-6-18-4/h8-9,11,17H,5-7,10H2,1-4H3
InChIKeyYHSYSBGSWOUWJG-UHFFFAOYSA-N
XLogP3.37
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.37
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

N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 60925434
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
CID 60922644
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
CID 62732798
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 107743056
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 107742869
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine (CID 43626976) is N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine is CCOc1cc(CNC(C)C)cc(Br)c1OCCOC.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is YHSYSBGSWOUWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-5-19-14-9-12(10-17-11(2)3)8-13(16)15(14)20-7-6-18-4/h8-9,11,17H,5-7,10H2,1-4H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 346.27 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 43626976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).