4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine

C16H26BrNO2 — CID 104662999

IUPAC4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine
SMILESCOCCOc1ccc(CCCCNC(C)C)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-13(2)18-9-5-4-6-14-7-8-16(15(17)12-14)20-11-10-19-3/h7-8,12-13,18H,4-6,9-11H2,1-3H3
InChIKeyNGCOFGSTGQRWDW-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.80
Rot. Bonds10

About 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine

4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine (PubChem CID 104662999) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine
PubChem CID104662999
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine
SMILESCOCCOc1ccc(CCCCNC(C)C)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-13(2)18-9-5-4-6-14-7-8-16(15(17)12-14)20-11-10-19-3/h7-8,12-13,18H,4-6,9-11H2,1-3H3
InChIKeyNGCOFGSTGQRWDW-UHFFFAOYSA-N
XLogP3.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
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-(2-methoxyethoxy)phenyl]-N-ethylpentan-1-amine
CID 104663012
5-[3-bromo-4-(2-methoxyethoxy)phenyl]pentan-1-amine
CID 113438566
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662947
N-[2-(2,4-dibromophenoxy)ethyl]propan-2-amine
CID 62597711
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
5-(3-bromo-4-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662891
1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
CID 104648836
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
N-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 39356684
5-(3-bromo-4-ethoxyphenyl)-N-propylpentan-1-amine
CID 104662920

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine (CID 104662999) is 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine is COCCOc1ccc(CCCCNC(C)C)cc1Br.
What is the InChIKey of 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine?
The InChIKey is NGCOFGSTGQRWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-13(2)18-9-5-4-6-14-7-8-16(15(17)12-14)20-11-10-19-3/h7-8,12-13,18H,4-6,9-11H2,1-3H3.
What are the key properties of 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine?
4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine has a molecular weight of 344.29 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 104662999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).