2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride

C11H18ClNO — CID 171232006

IUPAC2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
SMILESCCC[C@H](N)c1ccc(C)cc1O.Cl
InChIInChI=1S/C11H17NO.ClH/c1-3-4-10(12)9-6-5-8(2)7-11(9)13;/h5-7,10,13H,3-4,12H2,1-2H3;1H/t10-;/m0./s1
InChIKeyVGGDWSHTAZSLRX-PPHPATTJSA-N
MW215.72 g/mol
LogP2.92
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride

2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride (PubChem CID 171232006) has the molecular formula C11H18ClNO and a molecular weight of 215.72 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
PubChem CID171232006
Molecular FormulaC11H18ClNO
Molecular Weight215.72 g/mol
Exact Mass215.11
IUPAC Name2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
SMILESCCC[C@H](N)c1ccc(C)cc1O.Cl
InChIInChI=1S/C11H17NO.ClH/c1-3-4-10(12)9-6-5-8(2)7-11(9)13;/h5-7,10,13H,3-4,12H2,1-2H3;1H/t10-;/m0./s1
InChIKeyVGGDWSHTAZSLRX-PPHPATTJSA-N
XLogP2.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.72
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
CID 171270306
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-(1-aminobutyl)-5-chlorophenol
CID 55271599
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
ethyl (3R)-3-amino-3-(2-hydroxy-4-methylphenyl)propanoate;hydrochloride
CID 171212429
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
2-(1-fluorobutyl)-5-methylphenol
CID 90020134
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride (CID 171232006) is 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride is CCC[C@H](N)c1ccc(C)cc1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride?
The InChIKey is VGGDWSHTAZSLRX-PPHPATTJSA-N. The full InChI is InChI=1S/C11H17NO.ClH/c1-3-4-10(12)9-6-5-8(2)7-11(9)13;/h5-7,10,13H,3-4,12H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride?
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride has a molecular weight of 215.72 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride is sourced from PubChem (CID 171232006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).