6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride

C10H16BrClN2O — CID 171253086

IUPAC6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
SMILESCCC[C@H](N)c1c(Br)ccc(N)c1O.Cl
InChIInChI=1S/C10H15BrN2O.ClH/c1-2-3-7(12)9-6(11)4-5-8(13)10(9)14;/h4-5,7,14H,2-3,12-13H2,1H3;1H/t7-;/m0./s1
InChIKeyCXDRKGWLOSWXJJ-FJXQXJEOSA-N
MW295.61 g/mol
LogP2.96
Rot. Bonds3

About 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride

6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride (PubChem CID 171253086) has the molecular formula C10H16BrClN2O and a molecular weight of 295.61 g/mol. Its IUPAC name is 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride.

Molecular Properties

Compound Name6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
PubChem CID171253086
Molecular FormulaC10H16BrClN2O
Molecular Weight295.61 g/mol
Exact Mass294.01
IUPAC Name6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
SMILESCCC[C@H](N)c1c(Br)ccc(N)c1O.Cl
InChIInChI=1S/C10H15BrN2O.ClH/c1-2-3-7(12)9-6(11)4-5-8(13)10(9)14;/h4-5,7,14H,2-3,12-13H2,1H3;1H/t7-;/m0./s1
InChIKeyCXDRKGWLOSWXJJ-FJXQXJEOSA-N
XLogP2.96
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.61
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
6-amino-2-[(1R)-1-aminoethyl]-3-bromophenol;hydrochloride
CID 171256402
6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
CID 171256416
methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
CID 171253064
6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride
CID 171253088
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
CID 131342741
5-[(1R)-1-aminobutyl]-2-bromoaniline
CID 131106140
2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171254250
2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253035
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
CID 171254249

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride?
The IUPAC name of 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride (CID 171253086) is 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride.
What is the SMILES notation for 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride?
The canonical SMILES for 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride is CCC[C@H](N)c1c(Br)ccc(N)c1O.Cl.
What is the InChIKey of 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride?
The InChIKey is CXDRKGWLOSWXJJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H15BrN2O.ClH/c1-2-3-7(12)9-6(11)4-5-8(13)10(9)14;/h4-5,7,14H,2-3,12-13H2,1H3;1H/t7-;/m0./s1.
What are the key properties of 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride?
6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride has a molecular weight of 295.61 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride is sourced from PubChem (CID 171253086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).