1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine

C17H20BrNO — CID 62910673

IUPAC1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-12(19-3)15-9-10-17(16(18)11-15)20-13(2)14-7-5-4-6-8-14/h4-13,19H,1-3H3
InChIKeyBYSNVAWXQWJSQM-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.87
Rot. Bonds5

About 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine

1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine (PubChem CID 62910673) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine
PubChem CID62910673
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-12(19-3)15-9-10-17(16(18)11-15)20-13(2)14-7-5-4-6-8-14/h4-13,19H,1-3H3
InChIKeyBYSNVAWXQWJSQM-UHFFFAOYSA-N
XLogP4.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-(2,3-dimethylphenoxy)phenyl]-N-methylethanamine
CID 63531961
1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine
CID 62912403
1-[3-bromo-4-(2,3-dichlorophenoxy)phenyl]-N-methylethanamine
CID 63532866
N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid
CID 77020696
5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 114216751
1-[3-bromo-4-(2-propoxyethoxy)phenyl]-N-methylethanamine
CID 55233854
1-[2-fluoro-6-(1-phenylethoxy)phenyl]-N-methylethanamine
CID 43285066
(1R)-1-(3-bromo-4-chlorophenyl)-N-methylethanamine
CID 130682400
ethane;N-methyl-1-phenylethanamine
CID 91444453
1-[3-bromo-4-(3-bromo-5-fluorophenoxy)phenyl]-N-methylethanamine
CID 81332054
4-[1-(2-bromo-4-methylphenoxy)ethyl]aniline
CID 61262605

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine (CID 62910673) is 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(OC(C)c2ccccc2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine?
The InChIKey is BYSNVAWXQWJSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12(19-3)15-9-10-17(16(18)11-15)20-13(2)14-7-5-4-6-8-14/h4-13,19H,1-3H3.
What are the key properties of 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine?
1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine has a molecular weight of 334.26 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 62910673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).