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

C11H16ClNO3 — CID 171217038

IUPAC2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.N[C@H](CC1CC1)c1c(O)cc(O)cc1O
InChIInChI=1S/C11H15NO3.ClH/c12-8(3-6-1-2-6)11-9(14)4-7(13)5-10(11)15;/h4-6,8,13-15H,1-3,12H2;1H/t8-;/m1./s1
InChIKeyIFZVUTREAVNERV-DDWIOCJRSA-N
MW245.71 g/mol
LogP2.03
Rot. Bonds3

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

2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride (PubChem CID 171217038) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride
PubChem CID171217038
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.N[C@H](CC1CC1)c1c(O)cc(O)cc1O
InChIInChI=1S/C11H15NO3.ClH/c12-8(3-6-1-2-6)11-9(14)4-7(13)5-10(11)15;/h4-6,8,13-15H,1-3,12H2;1H/t8-;/m1./s1
InChIKeyIFZVUTREAVNERV-DDWIOCJRSA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-2-cyclopropylethyl)benzene-1,3-diol
CID 130061799
2-[(1R)-1,2-diaminoethyl]benzene-1,3,5-triol;hydrochloride
CID 171236660
2-[(1S)-1-amino-2-cyclopropylethyl]phenol;hydrochloride
CID 171220494
3-[(1S)-1-amino-2-cyclopropylethyl]phenol;hydrochloride
CID 171218055
3-[(1S)-1-amino-2-cyclopropylethyl]-5-fluorophenol
CID 130657885
4-[(1R)-1-amino-2-cyclopropylethyl]-3-fluorophenol;hydrochloride
CID 171199182
2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol
CID 171217046
2-[(1R)-1-amino-2-cyclopropylethyl]-3-methoxyphenol
CID 171216296
2-[(1S)-1,4-diaminobutyl]benzene-1,3,5-triol
CID 171236662
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol
CID 171272047
2-[(1R)-1-amino-2-cyclopropylethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257318
2-[(1R)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171259217

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride (CID 171217038) is 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride is Cl.N[C@H](CC1CC1)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride?
The InChIKey is IFZVUTREAVNERV-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c12-8(3-6-1-2-6)11-9(14)4-7(13)5-10(11)15;/h4-6,8,13-15H,1-3,12H2;1H/t8-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride?
2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-cyclopropylethyl]benzene-1,3,5-triol;hydrochloride is sourced from PubChem (CID 171217038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).