2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride

C11H14Br2ClNO — CID 171217191

IUPAC2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
SMILESC=CCC[C@H](N)c1cc(Br)cc(Br)c1O.Cl
InChIInChI=1S/C11H13Br2NO.ClH/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15;/h2,5-6,10,15H,1,3-4,14H2;1H/t10-;/m0./s1
InChIKeyQATNIAFNLYHADI-PPHPATTJSA-N
MW371.50 g/mol
LogP4.30
Rot. Bonds4

About 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride

2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride (PubChem CID 171217191) has the molecular formula C11H14Br2ClNO and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
PubChem CID171217191
Molecular FormulaC11H14Br2ClNO
Molecular Weight371.50 g/mol
Exact Mass368.91
IUPAC Name2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
SMILESC=CCC[C@H](N)c1cc(Br)cc(Br)c1O.Cl
InChIInChI=1S/C11H13Br2NO.ClH/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15;/h2,5-6,10,15H,1,3-4,14H2;1H/t10-;/m0./s1
InChIKeyQATNIAFNLYHADI-PPHPATTJSA-N
XLogP4.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257033
3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255105
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline
CID 171219023
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dibromophenol;hydrochloride
CID 171197693
2-[(1R)-1-aminopentyl]-4,6-dibromophenol;hydrochloride
CID 171197666
2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257867
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol;hydrochloride
CID 171219663
2-[(1S)-1-amino-3-methylbutyl]-4,6-dibromophenol
CID 131473324
1-(5-bromo-2-fluorophenyl)pent-4-en-1-amine
CID 114894567

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride (CID 171217191) is 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride is C=CCC[C@H](N)c1cc(Br)cc(Br)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride?
The InChIKey is QATNIAFNLYHADI-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13Br2NO.ClH/c1-2-3-4-10(14)8-5-7(12)6-9(13)11(8)15;/h2,5-6,10,15H,1,3-4,14H2;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride?
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride has a molecular weight of 371.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride is sourced from PubChem (CID 171217191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).