2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride

C8H13ClN2O3 — CID 171236660

IUPAC2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.NC[C@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C8H12N2O3.ClH/c9-3-5(10)8-6(12)1-4(11)2-7(8)13;/h1-2,5,11-13H,3,9-10H2;1H/t5-;/m0./s1
InChIKeyXCOXDZMFMQEUTE-JEDNCBNOSA-N
MW220.66 g/mol
LogP0.18
Rot. Bonds2

About 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride

2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride (PubChem CID 171236660) has the molecular formula C8H13ClN2O3 and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride
PubChem CID171236660
Molecular FormulaC8H13ClN2O3
Molecular Weight220.66 g/mol
Exact Mass220.06
IUPAC Name2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.NC[C@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C8H12N2O3.ClH/c9-3-5(10)8-6(12)1-4(11)2-7(8)13;/h1-2,5,11-13H,3,9-10H2;1H/t5-;/m0./s1
InChIKeyXCOXDZMFMQEUTE-JEDNCBNOSA-N
XLogP0.18
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
CID 171236662
3,5-dichloro-4-(1,2-diaminoethyl)phenol
CID 10100975
3,5-dichloro-4-(1,2-diaminoethyl)phenol;platinum(2+);diiodide
CID 10100974
2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride
CID 171217038
3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride
CID 171256229
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride
CID 171252076
2,4,6-tribromo-3-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171236025
1-[(1R)-1,2-diaminoethyl]naphthalen-2-ol;hydrochloride
CID 171232039
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
CID 171272057
3-chloro-2-[(1S)-1,2-diaminoethyl]phenol
CID 55277698

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride?
The IUPAC name of 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride (CID 171236660) is 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride?
The canonical SMILES for 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride is Cl.NC[C@H](N)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride?
The InChIKey is XCOXDZMFMQEUTE-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H12N2O3.ClH/c9-3-5(10)8-6(12)1-4(11)2-7(8)13;/h1-2,5,11-13H,3,9-10H2;1H/t5-;/m0./s1.
What are the key properties of 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride?
2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride has a molecular weight of 220.66 g/mol, XLogP of 0.18, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride is sourced from PubChem (CID 171236660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).