3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride

C12H15BrClNO3 — CID 171255105

IUPAC3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESC=CCC[C@H](N)c1cc(Br)cc(C(=O)O)c1O.Cl
InChIInChI=1S/C12H14BrNO3.ClH/c1-2-3-4-10(14)8-5-7(13)6-9(11(8)15)12(16)17;/h2,5-6,10,15H,1,3-4,14H2,(H,16,17);1H/t10-;/m0./s1
InChIKeyLUFXBMIMAJDPLW-PPHPATTJSA-N
MW336.61 g/mol
LogP3.24
Rot. Bonds5

About 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride

3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171255105) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
PubChem CID171255105
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
SMILESC=CCC[C@H](N)c1cc(Br)cc(C(=O)O)c1O.Cl
InChIInChI=1S/C12H14BrNO3.ClH/c1-2-3-4-10(14)8-5-7(13)6-9(11(8)15)12(16)17;/h2,5-6,10,15H,1,3-4,14H2,(H,16,17);1H/t10-;/m0./s1
InChIKeyLUFXBMIMAJDPLW-PPHPATTJSA-N
XLogP3.24
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
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-[(1S)-1-aminopent-4-enyl]-4,6-dibromophenol;hydrochloride
CID 171217191
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257033
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol;hydrochloride
CID 171219663
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline
CID 171219023
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
CID 171219662
3-[(R)-amino(cyclobutyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171258421
3-[(S)-amino(cyclopentyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255080
3-[(S)-amino(cyclohexyl)methyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171255082
1-(5-bromo-2-fluorophenyl)pent-4-en-1-amine
CID 114894567
2-amino-6-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171257284
2-[(1S)-1-aminopent-4-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171255499

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride (CID 171255105) is 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride is C=CCC[C@H](N)c1cc(Br)cc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is LUFXBMIMAJDPLW-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14BrNO3.ClH/c1-2-3-4-10(14)8-5-7(13)6-9(11(8)15)12(16)17;/h2,5-6,10,15H,1,3-4,14H2,(H,16,17);1H/t10-;/m0./s1.
What are the key properties of 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride?
3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 336.61 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopent-4-enyl]-5-bromo-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171255105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).