N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine

C13H20BrNO — CID 83140093

IUPACN-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
SMILESCc1cc(OCCNCC(C)C)ccc1Br
InChIInChI=1S/C13H20BrNO/c1-10(2)9-15-6-7-16-12-4-5-13(14)11(3)8-12/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyOMVHIVZHHXUYHK-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.38
Rot. Bonds6

About N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine

N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine (PubChem CID 83140093) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
PubChem CID83140093
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine
SMILESCc1cc(OCCNCC(C)C)ccc1Br
InChIInChI=1S/C13H20BrNO/c1-10(2)9-15-6-7-16-12-4-5-13(14)11(3)8-12/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyOMVHIVZHHXUYHK-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.38
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

N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine
CID 83140018
2-(4-bromo-3-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 83140097
N-[2-(4-bromo-3-methylphenoxy)ethyl]-1-cyclopropylethanamine
CID 83140423
N-[2-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate
CID 91579496
N-[2-(4-bromo-3-methylphenoxy)ethyl]acetamide
CID 163375220
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107726323
N-[2-(4-fluorophenoxy)ethyl]-2-methylpropan-1-amine
CID 60685910
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylpropan-1-amine
CID 82727666
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
CID 104708357

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine (CID 83140093) is N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine is Cc1cc(OCCNCC(C)C)ccc1Br.
What is the InChIKey of N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine?
The InChIKey is OMVHIVZHHXUYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10(2)9-15-6-7-16-12-4-5-13(14)11(3)8-12/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine?
N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-methylphenoxy)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 83140093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).