(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine

C11H14BrNO — CID 171221129

IUPAC(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(Br)ccc1OC
InChIInChI=1S/C11H14BrNO/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2/h3,5-7,10H,1,4,13H2,2H3/t10-/m0/s1
InChIKeyXPFLDCKQLCENHB-JTQLQIEISA-N
MW256.14 g/mol
LogP3.03
Rot. Bonds4

About (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine

(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine (PubChem CID 171221129) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
PubChem CID171221129
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(Br)ccc1OC
InChIInChI=1S/C11H14BrNO/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2/h3,5-7,10H,1,4,13H2,2H3/t10-/m0/s1
InChIKeyXPFLDCKQLCENHB-JTQLQIEISA-N
XLogP3.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.03
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

(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
3-[(1R)-1-aminobut-3-enyl]-4-methoxyphenol
CID 55296324
(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171215027
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312925
2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline
CID 130740052
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
(5-bromo-2-methoxyphenyl)-methoxymethanamine
CID 116947257

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine (CID 171221129) is (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine is C=CC[C@H](N)c1cc(Br)ccc1OC.
What is the InChIKey of (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine?
The InChIKey is XPFLDCKQLCENHB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BrNO/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2/h3,5-7,10H,1,4,13H2,2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine?
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine has a molecular weight of 256.14 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 171221129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).