(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine

C13H18BrNO — CID 102947179

IUPAC(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1cc(Br)ccc1[C@H](C)N
InChIInChI=1S/C13H18BrNO/c1-9(2)6-7-16-13-8-11(14)4-5-12(13)10(3)15/h4-5,8,10H,1,6-7,15H2,2-3H3/t10-/m0/s1
InChIKeyJFWSNFDMQICAFW-JTQLQIEISA-N
MW284.20 g/mol
LogP3.81
Rot. Bonds5

About (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine

(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine (PubChem CID 102947179) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
PubChem CID102947179
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1cc(Br)ccc1[C@H](C)N
InChIInChI=1S/C13H18BrNO/c1-9(2)6-7-16-13-8-11(14)4-5-12(13)10(3)15/h4-5,8,10H,1,6-7,15H2,2-3H3/t10-/m0/s1
InChIKeyJFWSNFDMQICAFW-JTQLQIEISA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.81
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-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
CID 102947266
(1R)-1-[4-bromo-2-(2-bromoprop-2-enoxy)phenyl]ethanamine
CID 102946785
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 102946275
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
1-[5-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471489
(1R)-1-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 102946902
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine (CID 102947179) is (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine is C=C(C)CCOc1cc(Br)ccc1[C@H](C)N.
What is the InChIKey of (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The InChIKey is JFWSNFDMQICAFW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9(2)6-7-16-13-8-11(14)4-5-12(13)10(3)15/h4-5,8,10H,1,6-7,15H2,2-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine has a molecular weight of 284.20 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine is sourced from PubChem (CID 102947179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).