5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine

C17H28BrNO — CID 107726323

IUPAC5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
SMILESCc1cc(OCCCCCNCC(C)C)cc(C)c1Br
InChIInChI=1S/C17H28BrNO/c1-13(2)12-19-8-6-5-7-9-20-16-10-14(3)17(18)15(4)11-16/h10-11,13,19H,5-9,12H2,1-4H3
InChIKeyQIOAOEHHUVCCEY-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.86
Rot. Bonds9

About 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine

5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine (PubChem CID 107726323) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine.

Molecular Properties

Compound Name5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
PubChem CID107726323
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
SMILESCc1cc(OCCCCCNCC(C)C)cc(C)c1Br
InChIInChI=1S/C17H28BrNO/c1-13(2)12-19-8-6-5-7-9-20-16-10-14(3)17(18)15(4)11-16/h10-11,13,19H,5-9,12H2,1-4H3
InChIKeyQIOAOEHHUVCCEY-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-3,5-dimethylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 107726759
5-(3,5-difluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62784161
3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 92922065
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 83140093
N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine
CID 63505697
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
N-(2-methylpropyl)-5-naphthalen-2-yloxypentan-1-amine
CID 63498763
N-[3-(3,5-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62783978
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
N-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 107726662
4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55221312

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine?
The IUPAC name of 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine (CID 107726323) is 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine.
What is the SMILES notation for 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine?
The canonical SMILES for 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine is Cc1cc(OCCCCCNCC(C)C)cc(C)c1Br.
What is the InChIKey of 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine?
The InChIKey is QIOAOEHHUVCCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-13(2)12-19-8-6-5-7-9-20-16-10-14(3)17(18)15(4)11-16/h10-11,13,19H,5-9,12H2,1-4H3.
What are the key properties of 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine?
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine is sourced from PubChem (CID 107726323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).