2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride

C12H17BrClNO2 — CID 171232519

IUPAC2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
SMILESC=CCC[C@H](N)c1cc(Br)cc(OC)c1O.Cl
InChIInChI=1S/C12H16BrNO2.ClH/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15;/h3,6-7,10,15H,1,4-5,14H2,2H3;1H/t10-;/m0./s1
InChIKeyBJBFDAIOHXSMFY-PPHPATTJSA-N
MW322.63 g/mol
LogP3.55
Rot. Bonds5

About 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride

2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171232519) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
PubChem CID171232519
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
SMILESC=CCC[C@H](N)c1cc(Br)cc(OC)c1O.Cl
InChIInChI=1S/C12H16BrNO2.ClH/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15;/h3,6-7,10,15H,1,4-5,14H2,2H3;1H/t10-;/m0./s1
InChIKeyBJBFDAIOHXSMFY-PPHPATTJSA-N
XLogP3.55
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212888
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
CID 171217191
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine
CID 171204809
3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255105
4-[(1R)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171206579
4-[(1S)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171226153
4-[(1S)-1-aminopent-4-enyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171235008
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride (CID 171232519) is 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride is C=CCC[C@H](N)c1cc(Br)cc(OC)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is BJBFDAIOHXSMFY-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16BrNO2.ClH/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15;/h3,6-7,10,15H,1,4-5,14H2,2H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride?
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 322.63 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171232519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).