4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride

C11H18ClNO2 — CID 171238841

IUPAC4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
SMILESCC(C)(C)[C@H](N)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-11(2,3)10(12)7-4-5-8(13)9(14)6-7;/h4-6,10,13-14H,12H2,1-3H3;1H/t10-;/m1./s1
InChIKeyHCYOPEHBAVPVQT-HNCPQSOCSA-N
MW231.72 g/mol
LogP2.57
Rot. Bonds1

About 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride

4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride (PubChem CID 171238841) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
PubChem CID171238841
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
SMILESCC(C)(C)[C@H](N)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-11(2,3)10(12)7-4-5-8(13)9(14)6-7;/h4-6,10,13-14H,12H2,1-3H3;1H/t10-;/m1./s1
InChIKeyHCYOPEHBAVPVQT-HNCPQSOCSA-N
XLogP2.57
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
CID 171245558
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
3-[(1R)-1-amino-2,2-dimethylpropyl]phenol;hydrochloride
CID 171245723
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-diiodophenol;hydrochloride
CID 171244914
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride
CID 171241360
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
(1R)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247777
4-amino-2-[(1R)-1-amino-2,2-dimethylpropyl]phenol
CID 130731224
(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241058

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride (CID 171238841) is 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride is CC(C)(C)[C@H](N)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride?
The InChIKey is HCYOPEHBAVPVQT-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-11(2,3)10(12)7-4-5-8(13)9(14)6-7;/h4-6,10,13-14H,12H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride?
4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 2.57, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171238841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).