2-[(1S)-1-aminobutyl]-4,6-dimethylphenol

C12H19NO — CID 130920909

IUPAC2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
SMILESCCC[C@H](N)c1cc(C)cc(C)c1O
InChIInChI=1S/C12H19NO/c1-4-5-11(13)10-7-8(2)6-9(3)12(10)14/h6-7,11,14H,4-5,13H2,1-3H3/t11-/m0/s1
InChIKeyXBPOVLBBNQLEKD-NSHDSACASA-N
MW193.29 g/mol
LogP2.81
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol

2-[(1S)-1-aminobutyl]-4,6-dimethylphenol (PubChem CID 130920909) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
PubChem CID130920909
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
SMILESCCC[C@H](N)c1cc(C)cc(C)c1O
InChIInChI=1S/C12H19NO/c1-4-5-11(13)10-7-8(2)6-9(3)12(10)14/h6-7,11,14H,4-5,13H2,1-3H3/t11-/m0/s1
InChIKeyXBPOVLBBNQLEKD-NSHDSACASA-N
XLogP2.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.81
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-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205406
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
2,4-dimethyl-6-triacontan-2-ylphenol
CID 19904487
2-(1-aminobutyl)-5-methylbenzene-1,3-diol
CID 55269868
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(1S)-1-aminobutyl]-4,6-diiodophenol
CID 131101034
2-[2-(2-hydroxy-3,5-dimethylphenyl)-2,4-dimethylheptan-3-yl]-4,6-dimethylphenol
CID 139602792
(1S)-1-(2-ethyl-5-methylphenyl)butan-1-amine
CID 55296637
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol?
The IUPAC name of 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol (CID 130920909) is 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol is CCC[C@H](N)c1cc(C)cc(C)c1O.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol?
The InChIKey is XBPOVLBBNQLEKD-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO/c1-4-5-11(13)10-7-8(2)6-9(3)12(10)14/h6-7,11,14H,4-5,13H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-4,6-dimethylphenol?
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol has a molecular weight of 193.29 g/mol, XLogP of 2.81, 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]-4,6-dimethylphenol is sourced from PubChem (CID 130920909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).