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

C11H14BrNO — CID 112693724

IUPAC1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine
SMILESC=CCC(N)c1cc(OC)ccc1Br
InChIInChI=1S/C11H14BrNO/c1-3-4-11(13)9-7-8(14-2)5-6-10(9)12/h3,5-7,11H,1,4,13H2,2H3
InChIKeyAEIVFPNZJGTCMB-UHFFFAOYSA-N
MW256.14 g/mol
LogP3.03
Rot. Bonds4

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

1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine (PubChem CID 112693724) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine
PubChem CID112693724
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine
SMILESC=CCC(N)c1cc(OC)ccc1Br
InChIInChI=1S/C11H14BrNO/c1-3-4-11(13)9-7-8(14-2)5-6-10(9)12/h3,5-7,11H,1,4,13H2,2H3
InChIKeyAEIVFPNZJGTCMB-UHFFFAOYSA-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

(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine
CID 55269234
(1R)-1-(2-bromo-5-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171204828
(1R)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171200072
(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
CID 171224402
1-(2-bromo-5-methoxyphenyl)-4-methylpentan-1-amine
CID 105126878
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 105156340
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine (CID 112693724) is 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine is C=CCC(N)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine?
The InChIKey is AEIVFPNZJGTCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-3-4-11(13)9-7-8(14-2)5-6-10(9)12/h3,5-7,11H,1,4,13H2,2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine?
1-(2-bromo-5-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 1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 112693724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).