1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine

C16H18BrNO — CID 60883448

IUPAC1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(OCc2cccc(Br)c2)c1
InChIInChI=1S/C16H18BrNO/c1-12(18-2)14-6-4-8-16(10-14)19-11-13-5-3-7-15(17)9-13/h3-10,12,18H,11H2,1-2H3
InChIKeyXZCGGRJJUJROQX-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.31
Rot. Bonds5

About 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine

1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine (PubChem CID 60883448) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine
PubChem CID60883448
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(OCc2cccc(Br)c2)c1
InChIInChI=1S/C16H18BrNO/c1-12(18-2)14-6-4-8-16(10-14)19-11-13-5-3-7-15(17)9-13/h3-10,12,18H,11H2,1-2H3
InChIKeyXZCGGRJJUJROQX-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine (CID 60883448) is 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine is CNC(C)c1cccc(OCc2cccc(Br)c2)c1.
What is the InChIKey of 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine?
The InChIKey is XZCGGRJJUJROQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-12(18-2)14-6-4-8-16(10-14)19-11-13-5-3-7-15(17)9-13/h3-10,12,18H,11H2,1-2H3.
What are the key properties of 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine?
1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine has a molecular weight of 320.23 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromophenyl)methoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 60883448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).