2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride

C11H13BrClF2NO — CID 171257867

IUPAC2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
SMILESC=CCC[C@@H](N)c1c(O)c(Br)cc(F)c1F.Cl
InChIInChI=1S/C11H12BrF2NO.ClH/c1-2-3-4-8(15)9-10(14)7(13)5-6(12)11(9)16;/h2,5,8,16H,1,3-4,15H2;1H/t8-;/m1./s1
InChIKeyBYAZYHDTEZSABX-DDWIOCJRSA-N
MW328.58 g/mol
LogP3.82
Rot. Bonds4

About 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride

2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride (PubChem CID 171257867) has the molecular formula C11H13BrClF2NO and a molecular weight of 328.58 g/mol. Its IUPAC name is 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
PubChem CID171257867
Molecular FormulaC11H13BrClF2NO
Molecular Weight328.58 g/mol
Exact Mass326.98
IUPAC Name2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
SMILESC=CCC[C@@H](N)c1c(O)c(Br)cc(F)c1F.Cl
InChIInChI=1S/C11H12BrF2NO.ClH/c1-2-3-4-8(15)9-10(14)7(13)5-6(12)11(9)16;/h2,5,8,16H,1,3-4,15H2;1H/t8-;/m1./s1
InChIKeyBYAZYHDTEZSABX-DDWIOCJRSA-N
XLogP3.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257870
2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257033
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
CID 171217191
2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
CID 171256554
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839
(1S)-1-(2,3,4,5,6-pentafluorophenyl)pent-4-en-1-amine
CID 171229918
(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
CID 66513152
1-(3-bromo-4-fluorophenyl)pent-4-en-1-amine
CID 82808779
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
CID 131256767
2-[(1R)-1-aminopent-4-enyl]-6-fluorophenol;hydrochloride
CID 171198936
4-[(1S)-1-aminopent-4-enyl]-2-fluorophenol;hydrochloride
CID 171218283

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride (CID 171257867) is 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride is C=CCC[C@@H](N)c1c(O)c(Br)cc(F)c1F.Cl.
What is the InChIKey of 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride?
The InChIKey is BYAZYHDTEZSABX-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H12BrF2NO.ClH/c1-2-3-4-8(15)9-10(14)7(13)5-6(12)11(9)16;/h2,5,8,16H,1,3-4,15H2;1H/t8-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride?
2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride has a molecular weight of 328.58 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride is sourced from PubChem (CID 171257867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).