6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride

C10H14BrClN2O — CID 171256416

IUPAC6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
SMILESC=CC[C@@H](N)c1c(Br)ccc(N)c1O.Cl
InChIInChI=1S/C10H13BrN2O.ClH/c1-2-3-7(12)9-6(11)4-5-8(13)10(9)14;/h2,4-5,7,14H,1,3,12-13H2;1H/t7-;/m1./s1
InChIKeySYUPOKINZWUVBX-OGFXRTJISA-N
MW293.59 g/mol
LogP2.73
Rot. Bonds3

About 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride

6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride (PubChem CID 171256416) has the molecular formula C10H14BrClN2O and a molecular weight of 293.59 g/mol. Its IUPAC name is 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride.

Molecular Properties

Compound Name6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
PubChem CID171256416
Molecular FormulaC10H14BrClN2O
Molecular Weight293.59 g/mol
Exact Mass292.00
IUPAC Name6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
SMILESC=CC[C@@H](N)c1c(Br)ccc(N)c1O.Cl
InChIInChI=1S/C10H13BrN2O.ClH/c1-2-3-7(12)9-6(11)4-5-8(13)10(9)14;/h2,4-5,7,14H,1,3,12-13H2;1H/t7-;/m1./s1
InChIKeySYUPOKINZWUVBX-OGFXRTJISA-N
XLogP2.73
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 52.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252956
3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
CID 171254630
6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
CID 171253086
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695
6-amino-2-[(1R)-1-aminoethyl]-3-bromophenol;hydrochloride
CID 171256402
methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
CID 171253064
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride
CID 171253088
2-[(1R)-1-aminobut-3-enyl]-4-bromoaniline
CID 130740052
6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297552
2-[(1S)-1-amino-2-fluoroethyl]-3,6-dibromophenol
CID 130822566
6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300030

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride?
The IUPAC name of 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride (CID 171256416) is 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride.
What is the SMILES notation for 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride?
The canonical SMILES for 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride is C=CC[C@@H](N)c1c(Br)ccc(N)c1O.Cl.
What is the InChIKey of 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride?
The InChIKey is SYUPOKINZWUVBX-OGFXRTJISA-N. The full InChI is InChI=1S/C10H13BrN2O.ClH/c1-2-3-7(12)9-6(11)4-5-8(13)10(9)14;/h2,4-5,7,14H,1,3,12-13H2;1H/t7-;/m1./s1.
What are the key properties of 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride?
6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride has a molecular weight of 293.59 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride is sourced from PubChem (CID 171256416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).