1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine

C13H18BrNO — CID 114471700

IUPAC1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
SMILESC=C(C)CCOc1ccc(Br)c(CNC)c1
InChIInChI=1S/C13H18BrNO/c1-10(2)6-7-16-12-4-5-13(14)11(8-12)9-15-3/h4-5,8,15H,1,6-7,9H2,2-3H3
InChIKeyMYFFUJHCGPNSOV-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.51
Rot. Bonds6

About 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine

1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine (PubChem CID 114471700) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
PubChem CID114471700
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
SMILESC=C(C)CCOc1ccc(Br)c(CNC)c1
InChIInChI=1S/C13H18BrNO/c1-10(2)6-7-16-12-4-5-13(14)11(8-12)9-15-3/h4-5,8,15H,1,6-7,9H2,2-3H3
InChIKeyMYFFUJHCGPNSOV-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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Related Compounds

1-bromo-2-fluoro-4-(3-methylbut-3-enoxy)benzene
CID 114472666
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine
CID 114476337
1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471749
1-[2-bromo-5-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]-N-methylmethanamine
CID 107911135
N-[[2-bromo-5-(4-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 83156936
6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702759
1-[2-bromo-5-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 102876103
3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 114524882
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615156
2-methyl-N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471605
2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
CID 175871475

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine (CID 114471700) is 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine is C=C(C)CCOc1ccc(Br)c(CNC)c1.
What is the InChIKey of 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine?
The InChIKey is MYFFUJHCGPNSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10(2)6-7-16-12-4-5-13(14)11(8-12)9-15-3/h4-5,8,15H,1,6-7,9H2,2-3H3.
What are the key properties of 1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine?
1-[2-bromo-5-(3-methylbut-3-enoxy)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-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114471700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).