N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine

C14H22BrNO — CID 55092828

IUPACN-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCCOc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-5-14(3,4)16-8-9-17-13-7-6-11(2)10-12(13)15/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyNDDNAFCKEXPODL-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.91
Rot. Bonds6

About N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine

N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine (PubChem CID 55092828) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine
PubChem CID55092828
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCCOc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-5-14(3,4)16-8-9-17-13-7-6-11(2)10-12(13)15/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyNDDNAFCKEXPODL-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.91
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

2-(2-bromo-4-methylphenoxy)-N-ethylethanamine
CID 27186818
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
CID 29015180
N-[2-(2-bromo-4-chloro-5-fluorophenoxy)ethyl]-2-methylbutan-2-amine
CID 114042841
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
N-[2-(2,6-dibromophenoxy)ethyl]-2-methylbutan-2-amine
CID 62598982
N-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]ethyl]-2-methylbutan-2-amine
CID 103175670
N-[2-(2,4-difluorophenoxy)ethyl]-2-methylbutan-2-amine
CID 62572855
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-methylpropan-2-amine
CID 2261894
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
N-[2-(2-bromo-4-methylphenoxy)ethyl]-3-fluoroaniline
CID 63517825

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine?
The IUPAC name of N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine (CID 55092828) is N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine is CCC(C)(C)NCCOc1ccc(C)cc1Br.
What is the InChIKey of N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine?
The InChIKey is NDDNAFCKEXPODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-5-14(3,4)16-8-9-17-13-7-6-11(2)10-12(13)15/h6-7,10,16H,5,8-9H2,1-4H3.
What are the key properties of N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine?
N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine has a molecular weight of 300.24 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-methylphenoxy)ethyl]-2-methylbutan-2-amine is sourced from PubChem (CID 55092828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).