2-(1-aminobutyl)-5-methylbenzene-1,3-diol

C11H17NO2 — CID 55269868

IUPAC2-(1-aminobutyl)-5-methylbenzene-1,3-diol
SMILESCCCC(N)c1c(O)cc(C)cc1O
InChIInChI=1S/C11H17NO2/c1-3-4-8(12)11-9(13)5-7(2)6-10(11)14/h5-6,8,13-14H,3-4,12H2,1-2H3
InChIKeyLQQMMNWZCYTZQO-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.21
Rot. Bonds3

About 2-(1-aminobutyl)-5-methylbenzene-1,3-diol

2-(1-aminobutyl)-5-methylbenzene-1,3-diol (PubChem CID 55269868) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(1-aminobutyl)-5-methylbenzene-1,3-diol.

Molecular Properties

Compound Name2-(1-aminobutyl)-5-methylbenzene-1,3-diol
PubChem CID55269868
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-(1-aminobutyl)-5-methylbenzene-1,3-diol
SMILESCCCC(N)c1c(O)cc(C)cc1O
InChIInChI=1S/C11H17NO2/c1-3-4-8(12)11-9(13)5-7(2)6-10(11)14/h5-6,8,13-14H,3-4,12H2,1-2H3
InChIKeyLQQMMNWZCYTZQO-UHFFFAOYSA-N
XLogP2.21
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol
CID 55292448
2-[(1S)-1-aminopropyl]-3,5-dimethylphenol
CID 130840850
2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
CID 131506942
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride
CID 171235550
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
CID 130920909
5-[(1R)-1-aminobutyl]pyridin-3-ol
CID 55276968
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
CID 131342741
2-(1-amino-2-methoxyethyl)-3,5-dimethylphenol
CID 130061720
2-[(1R)-1-aminoethyl]-3,5-dimethylphenol
CID 55276249
1-(2,6-dimethylphenyl)butan-1-amine
CID 55283008

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-5-methylbenzene-1,3-diol?
The IUPAC name of 2-(1-aminobutyl)-5-methylbenzene-1,3-diol (CID 55269868) is 2-(1-aminobutyl)-5-methylbenzene-1,3-diol.
What is the SMILES notation for 2-(1-aminobutyl)-5-methylbenzene-1,3-diol?
The canonical SMILES for 2-(1-aminobutyl)-5-methylbenzene-1,3-diol is CCCC(N)c1c(O)cc(C)cc1O.
What is the InChIKey of 2-(1-aminobutyl)-5-methylbenzene-1,3-diol?
The InChIKey is LQQMMNWZCYTZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-4-8(12)11-9(13)5-7(2)6-10(11)14/h5-6,8,13-14H,3-4,12H2,1-2H3.
What are the key properties of 2-(1-aminobutyl)-5-methylbenzene-1,3-diol?
2-(1-aminobutyl)-5-methylbenzene-1,3-diol has a molecular weight of 195.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-5-methylbenzene-1,3-diol is sourced from PubChem (CID 55269868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).