5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride

C10H16ClNO2 — CID 171219418

IUPAC5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride
SMILESCCC[C@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C10H15NO2.ClH/c1-2-3-10(11)7-4-8(12)6-9(13)5-7;/h4-6,10,12-13H,2-3,11H2,1H3;1H/t10-;/m0./s1
InChIKeyMBFBAQQTBIAJSK-PPHPATTJSA-N
MW217.70 g/mol
LogP2.32
Rot. Bonds3

About 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride

5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride (PubChem CID 171219418) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride
PubChem CID171219418
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride
SMILESCCC[C@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C10H15NO2.ClH/c1-2-3-10(11)7-4-8(12)6-9(13)5-7;/h4-6,10,12-13H,2-3,11H2,1H3;1H/t10-;/m0./s1
InChIKeyMBFBAQQTBIAJSK-PPHPATTJSA-N
XLogP2.32
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
4-[(1S)-1-aminobutyl]-2,6-diiodophenol
CID 130705727
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
5-[(1R)-1-aminobutyl]pyridin-3-ol
CID 55276968
5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride
CID 171199900
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
CID 171219413
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
4-[(1S)-1-aminobutyl]-6-hydroxy-1H-pyridin-2-one
CID 130673654
4-[(1R)-1-aminobutyl]-2-fluorophenol;hydrochloride
CID 171198748
4-[(1R)-1-aminobutyl]-2-bromophenol;hydrochloride
CID 171204277

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride (CID 171219418) is 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride is CCC[C@H](N)c1cc(O)cc(O)c1.Cl.
What is the InChIKey of 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride?
The InChIKey is MBFBAQQTBIAJSK-PPHPATTJSA-N. The full InChI is InChI=1S/C10H15NO2.ClH/c1-2-3-10(11)7-4-8(12)6-9(13)5-7;/h4-6,10,12-13H,2-3,11H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride?
5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride has a molecular weight of 217.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171219418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).