1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine

C13H18BrNO — CID 66046621

IUPAC1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
SMILESC=C(CC)COc1c(Br)cccc1CNC
InChIInChI=1S/C13H18BrNO/c1-4-10(2)9-16-13-11(8-15-3)6-5-7-12(13)14/h5-7,15H,2,4,8-9H2,1,3H3
InChIKeyURGKDYJEWQHBPD-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.51
Rot. Bonds6

About 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine

1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine (PubChem CID 66046621) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
PubChem CID66046621
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
SMILESC=C(CC)COc1c(Br)cccc1CNC
InChIInChI=1S/C13H18BrNO/c1-4-10(2)9-16-13-11(8-15-3)6-5-7-12(13)14/h5-7,15H,2,4,8-9H2,1,3H3
InChIKeyURGKDYJEWQHBPD-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine (CID 66046621) is 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine is C=C(CC)COc1c(Br)cccc1CNC.
What is the InChIKey of 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine?
The InChIKey is URGKDYJEWQHBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-4-10(2)9-16-13-11(8-15-3)6-5-7-12(13)14/h5-7,15H,2,4,8-9H2,1,3H3.
What are the key properties of 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine?
1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine has a molecular weight of 284.20 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 66046621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).