4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine

C16H26BrNO2 — CID 115402849

IUPAC4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C16H26BrNO2/c1-13(2)15-12-14(17)6-7-16(15)20-10-5-4-8-18-9-11-19-3/h6-7,12-13,18H,4-5,8-11H2,1-3H3
InChIKeyIIFZXEUPUGGQCW-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.97
Rot. Bonds10

About 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine

4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine (PubChem CID 115402849) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
PubChem CID115402849
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C16H26BrNO2/c1-13(2)15-12-14(17)6-7-16(15)20-10-5-4-8-18-9-11-19-3/h6-7,12-13,18H,4-5,8-11H2,1-3H3
InChIKeyIIFZXEUPUGGQCW-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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

N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 62598740
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
CID 113302989
N-[2-(5-bromo-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 107286415
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine (CID 115402849) is 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCOc1ccc(Br)cc1C(C)C.
What is the InChIKey of 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is IIFZXEUPUGGQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-13(2)15-12-14(17)6-7-16(15)20-10-5-4-8-18-9-11-19-3/h6-7,12-13,18H,4-5,8-11H2,1-3H3.
What are the key properties of 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine?
4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 344.29 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 115402849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).