(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine

C12H16BrNO — CID 171204809

IUPAC(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine
SMILESC=CCC[C@@H](N)c1ccc(Br)cc1OC
InChIInChI=1S/C12H16BrNO/c1-3-4-5-11(14)10-7-6-9(13)8-12(10)15-2/h3,6-8,11H,1,4-5,14H2,2H3/t11-/m1/s1
InChIKeyQXRRSJDLCXTSBY-LLVKDONJSA-N
MW270.17 g/mol
LogP3.42
Rot. Bonds5

About (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine

(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine (PubChem CID 171204809) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine
PubChem CID171204809
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine
SMILESC=CCC[C@@H](N)c1ccc(Br)cc1OC
InChIInChI=1S/C12H16BrNO/c1-3-4-5-11(14)10-7-6-9(13)8-12(10)15-2/h3,6-8,11H,1,4-5,14H2,2H3/t11-/m1/s1
InChIKeyQXRRSJDLCXTSBY-LLVKDONJSA-N
XLogP3.42
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 ≤ 53.42
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

(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171224371
(1R)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171204798
1-(2-methoxyphenyl)pent-4-en-1-amine
CID 15884723
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
1-(4-bromo-2-methoxyphenyl)hex-5-enylhydrazine
CID 105311425
(2R)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515457
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
1-(4-bromo-2-methoxyphenyl)-5,5-dimethylhexan-1-amine
CID 114210883
1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine
CID 115794460
(1R)-1-(4-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 171204790

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine?
The IUPAC name of (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine (CID 171204809) is (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine.
What is the SMILES notation for (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine?
The canonical SMILES for (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine is C=CCC[C@@H](N)c1ccc(Br)cc1OC.
What is the InChIKey of (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine?
The InChIKey is QXRRSJDLCXTSBY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-4-5-11(14)10-7-6-9(13)8-12(10)15-2/h3,6-8,11H,1,4-5,14H2,2H3/t11-/m1/s1.
What are the key properties of (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine?
(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine has a molecular weight of 270.17 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine is sourced from PubChem (CID 171204809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).