2-(4-aminobutyl)benzene-1,3-diol

C10H15NO2 — CID 117278743

IUPAC2-(4-aminobutyl)benzene-1,3-diol
SMILESNCCCCc1c(O)cccc1O
InChIInChI=1S/C10H15NO2/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h3,5-6,12-13H,1-2,4,7,11H2
InChIKeyKBYKFVGITNRXGY-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.38
Rot. Bonds4

About 2-(4-aminobutyl)benzene-1,3-diol

2-(4-aminobutyl)benzene-1,3-diol (PubChem CID 117278743) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-(4-aminobutyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-(4-aminobutyl)benzene-1,3-diol
PubChem CID117278743
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-(4-aminobutyl)benzene-1,3-diol
SMILESNCCCCc1c(O)cccc1O
InChIInChI=1S/C10H15NO2/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h3,5-6,12-13H,1-2,4,7,11H2
InChIKeyKBYKFVGITNRXGY-UHFFFAOYSA-N
XLogP1.38
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pentylbenzene-1,3-diol
CID 15007741
2-(3-aminopropyl)-3-(trifluoromethyl)phenol
CID 117311849
5-(2,6-dihydroxyphenyl)pentanal
CID 142935696
3-(4-aminobutyl)-2-methoxyphenol
CID 117285526
2-(4-aminobutyl)-6-fluorophenol
CID 117279586
3-amino-2-decylphenol
CID 70595254
2-(3-aminopropyl)-3-bromo-4-methylphenol
CID 84802468
2-(3-aminopropyl)-3-bromo-4-fluorophenol
CID 83900223
2-(3-aminopropyl)-3-chloro-4-fluorophenol
CID 83881714
2-hexyl-3-methylphenol
CID 28322
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
2-(aminomethyl)-3-methylphenol;dihydrochloride
CID 23210549

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)benzene-1,3-diol?
The IUPAC name of 2-(4-aminobutyl)benzene-1,3-diol (CID 117278743) is 2-(4-aminobutyl)benzene-1,3-diol.
What is the SMILES notation for 2-(4-aminobutyl)benzene-1,3-diol?
The canonical SMILES for 2-(4-aminobutyl)benzene-1,3-diol is NCCCCc1c(O)cccc1O.
What is the InChIKey of 2-(4-aminobutyl)benzene-1,3-diol?
The InChIKey is KBYKFVGITNRXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c11-7-2-1-4-8-9(12)5-3-6-10(8)13/h3,5-6,12-13H,1-2,4,7,11H2.
What are the key properties of 2-(4-aminobutyl)benzene-1,3-diol?
2-(4-aminobutyl)benzene-1,3-diol has a molecular weight of 181.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)benzene-1,3-diol is sourced from PubChem (CID 117278743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).