[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine

C12H16BrNO — CID 114471527

IUPAC[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine
SMILESC=C(C)CCOc1c(Br)cccc1CN
InChIInChI=1S/C12H16BrNO/c1-9(2)6-7-15-12-10(8-14)4-3-5-11(12)13/h3-5H,1,6-8,14H2,2H3
InChIKeyMDWKZBVSMMWLBF-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.25
Rot. Bonds5

About [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine

[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine (PubChem CID 114471527) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine
PubChem CID114471527
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine
SMILESC=C(C)CCOc1c(Br)cccc1CN
InChIInChI=1S/C12H16BrNO/c1-9(2)6-7-15-12-10(8-14)4-3-5-11(12)13/h3-5H,1,6-8,14H2,2H3
InChIKeyMDWKZBVSMMWLBF-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.25
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

2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114476290
N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114471631
[3-bromo-2-(2-methoxyethoxy)phenyl]methanamine
CID 61389790
5-[2-(aminomethyl)-6-bromophenoxy]pentan-1-ol
CID 62228230
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 61484994
[3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112588134
[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methanamine
CID 61389794
[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936766
(3-bromo-2-methoxyphenyl)methanamine;hydrochloride
CID 71755622
[3-bromo-2-(2-methylpropoxy)phenyl]methanamine
CID 61389777
3-[2-(2-aminoethyl)-6-bromophenoxy]-N-methylpropanamide
CID 62326107

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine (CID 114471527) is [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine is C=C(C)CCOc1c(Br)cccc1CN.
What is the InChIKey of [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine?
The InChIKey is MDWKZBVSMMWLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9(2)6-7-15-12-10(8-14)4-3-5-11(12)13/h3-5H,1,6-8,14H2,2H3.
What are the key properties of [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine?
[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine has a molecular weight of 270.17 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine is sourced from PubChem (CID 114471527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).