1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine

C15H24BrNO2 — CID 82976374

IUPAC1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
SMILESCCCCOCCOc1cc(Br)ccc1C(C)NC
InChIInChI=1S/C15H24BrNO2/c1-4-5-8-18-9-10-19-15-11-13(16)6-7-14(15)12(2)17-3/h6-7,11-12,17H,4-5,8-10H2,1-3H3
InChIKeyGAUYTGKNXGKWCY-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.92
Rot. Bonds9

About 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine

1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine (PubChem CID 82976374) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
PubChem CID82976374
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
SMILESCCCCOCCOc1cc(Br)ccc1C(C)NC
InChIInChI=1S/C15H24BrNO2/c1-4-5-8-18-9-10-19-15-11-13(16)6-7-14(15)12(2)17-3/h6-7,11-12,17H,4-5,8-10H2,1-3H3
InChIKeyGAUYTGKNXGKWCY-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.92
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

1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
5-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 102947337
1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-N-methylethanamine
CID 82975510
1-[2-(2-butoxyethoxy)-5-fluorophenyl]-N-methylethanamine
CID 43285770
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103403029
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
CID 115919154
1-[2-(2-butoxyethoxy)-4-methylphenyl]-N-ethylethanamine
CID 63640993
1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 102947408
1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947332
1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]-N-methylethanamine
CID 62393265

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine (CID 82976374) is 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine is CCCCOCCOc1cc(Br)ccc1C(C)NC.
What is the InChIKey of 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine?
The InChIKey is GAUYTGKNXGKWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-4-5-8-18-9-10-19-15-11-13(16)6-7-14(15)12(2)17-3/h6-7,11-12,17H,4-5,8-10H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine?
1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine has a molecular weight of 330.27 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 82976374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).