1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine

C11H14BrNO — CID 61390299

IUPAC1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine
SMILESC=CCOc1c(Br)cccc1CNC
InChIInChI=1S/C11H14BrNO/c1-3-7-14-11-9(8-13-2)5-4-6-10(11)12/h3-6,13H,1,7-8H2,2H3
InChIKeyNLNJDPSATDFDDC-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.73
Rot. Bonds5

About 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine

1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine (PubChem CID 61390299) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine
PubChem CID61390299
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine
SMILESC=CCOc1c(Br)cccc1CNC
InChIInChI=1S/C11H14BrNO/c1-3-7-14-11-9(8-13-2)5-4-6-10(11)12/h3-6,13H,1,7-8H2,2H3
InChIKeyNLNJDPSATDFDDC-UHFFFAOYSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-2-(2-methylpropoxy)phenyl]-N-methylmethanamine
CID 61389671
1-[2-bromo-6-(methylaminomethyl)phenoxy]-2-methylpropan-2-ol
CID 61390217
1-[3-bromo-2-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
CID 66046621
2-[2-bromo-6-(methylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61389630
1-[2-bromo-6-(methylaminomethyl)phenoxy]butan-2-ol
CID 61390227
2-[2-[2-bromo-6-(methylaminomethyl)phenoxy]ethoxy]ethanol
CID 61390167
5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 54966211
1-[3-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 61390155
1-[3-bromo-2-(2-methylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 61390154
1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 61390224
1-bromo-3-propan-2-yl-2-prop-2-enoxybenzene
CID 86080523
1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 61390194

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine (CID 61390299) is 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine is C=CCOc1c(Br)cccc1CNC.
What is the InChIKey of 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine?
The InChIKey is NLNJDPSATDFDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-3-7-14-11-9(8-13-2)5-4-6-10(11)12/h3-6,13H,1,7-8H2,2H3.
What are the key properties of 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine?
1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine has a molecular weight of 256.14 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 61390299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).