N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine

C16H24BrNO — CID 114471631

IUPACN-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESC=C(C)CCOc1c(Br)cccc1CNC(C)(C)C
InChIInChI=1S/C16H24BrNO/c1-12(2)9-10-19-15-13(7-6-8-14(15)17)11-18-16(3,4)5/h6-8,18H,1,9-11H2,2-5H3
InChIKeyYWSIEJMWEBQRLI-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.68
Rot. Bonds6

About N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 114471631) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID114471631
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESC=C(C)CCOc1c(Br)cccc1CNC(C)(C)C
InChIInChI=1S/C16H24BrNO/c1-12(2)9-10-19-15-13(7-6-8-14(15)17)11-18-16(3,4)5/h6-8,18H,1,9-11H2,2-5H3
InChIKeyYWSIEJMWEBQRLI-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.68
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-methyl-N-[[3-methyl-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471737
[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine
CID 114471527
2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114476290
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615095
N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63059040
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55192514
N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63774723
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 63059393
N-[[3-bromo-2-(2-ethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 82925959
N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983268
N-[2-(2,6-dibromophenoxy)ethyl]-2-methylpropan-2-amine
CID 61385418
2-methyl-N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471605

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 114471631) is N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine is C=C(C)CCOc1c(Br)cccc1CNC(C)(C)C.
What is the InChIKey of N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is YWSIEJMWEBQRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-12(2)9-10-19-15-13(7-6-8-14(15)17)11-18-16(3,4)5/h6-8,18H,1,9-11H2,2-5H3.
What are the key properties of N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 326.28 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114471631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).