5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine

C17H28BrNO — CID 115402776

IUPAC5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C17H28BrNO/c1-13(2)16-12-15(18)8-9-17(16)20-11-7-5-6-10-19-14(3)4/h8-9,12-14,19H,5-7,10-11H2,1-4H3
InChIKeyHRMNEJMINPUXCF-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.12
Rot. Bonds9

About 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine

5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine (PubChem CID 115402776) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
PubChem CID115402776
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCCCOc1ccc(Br)cc1C(C)C
InChIInChI=1S/C17H28BrNO/c1-13(2)16-12-15(18)8-9-17(16)20-11-7-5-6-10-19-14(3)4/h8-9,12-14,19H,5-7,10-11H2,1-4H3
InChIKeyHRMNEJMINPUXCF-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine 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

4-(4-bromo-2-propan-2-ylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 115402849
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
6-(4-bromo-2-propan-2-ylphenoxy)hexan-2-one
CID 113302989
N-[2-(2,4-dibromophenoxy)ethyl]propan-2-amine
CID 62597711
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
5-(4-bromo-2,5-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 107661011
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2996696

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine?
The IUPAC name of 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine (CID 115402776) is 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine is CC(C)NCCCCCOc1ccc(Br)cc1C(C)C.
What is the InChIKey of 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine?
The InChIKey is HRMNEJMINPUXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-13(2)16-12-15(18)8-9-17(16)20-11-7-5-6-10-19-14(3)4/h8-9,12-14,19H,5-7,10-11H2,1-4H3.
What are the key properties of 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine?
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 115402776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).