1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine

C17H20BrNO2 — CID 62460354

IUPAC1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(OCCOc2ccc(C)cc2Br)c1
InChIInChI=1S/C17H20BrNO2/c1-13-6-7-17(16(18)10-13)21-9-8-20-15-5-3-4-14(11-15)12-19-2/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyWDSSXMPQUGQVHL-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.93
Rot. Bonds7

About 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine

1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine (PubChem CID 62460354) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine
PubChem CID62460354
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(OCCOc2ccc(C)cc2Br)c1
InChIInChI=1S/C17H20BrNO2/c1-13-6-7-17(16(18)10-13)21-9-8-20-15-5-3-4-14(11-15)12-19-2/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyWDSSXMPQUGQVHL-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.93
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

2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
1-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62459750
N-methyl-1-[3-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]methanamine
CID 63649076
3-[3-(methylaminomethyl)phenoxy]propan-1-ol
CID 57355503
N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 63941535
1-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62459974
N-methyl-1-[3-[(3-methylphenoxy)methyl]phenyl]methanamine
CID 55077028
1-[6-[(2-bromo-4-methylphenoxy)methyl]-2-pyridinyl]-N-methylmethanamine
CID 106908164
N-methyl-1-[3-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]ethoxy]phenyl]methanamine
CID 106598180
N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62460175
N-ethyl-2-[3-(methylaminomethyl)phenoxy]ethanamine
CID 141109153
6-[3-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702363

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine (CID 62460354) is 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine is CNCc1cccc(OCCOc2ccc(C)cc2Br)c1.
What is the InChIKey of 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine?
The InChIKey is WDSSXMPQUGQVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-13-6-7-17(16(18)10-13)21-9-8-20-15-5-3-4-14(11-15)12-19-2/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine?
1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine has a molecular weight of 350.26 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 62460354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).