2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol

C16H27NO2 — CID 107711825

IUPAC2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol
SMILESCCCCCN(C(C)C)C(C)c1c(O)cccc1O
InChIInChI=1S/C16H27NO2/c1-5-6-7-11-17(12(2)3)13(4)16-14(18)9-8-10-15(16)19/h8-10,12-13,18-19H,5-7,11H2,1-4H3
InChIKeyQLCSZAITPGWYSO-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.06
Rot. Bonds7

About 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol

2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol (PubChem CID 107711825) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol
PubChem CID107711825
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol
SMILESCCCCCN(C(C)C)C(C)c1c(O)cccc1O
InChIInChI=1S/C16H27NO2/c1-5-6-7-11-17(12(2)3)13(4)16-14(18)9-8-10-15(16)19/h8-10,12-13,18-19H,5-7,11H2,1-4H3
InChIKeyQLCSZAITPGWYSO-UHFFFAOYSA-N
XLogP4.06
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol (CID 107711825) is 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol is CCCCCN(C(C)C)C(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol?
The InChIKey is QLCSZAITPGWYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-6-7-11-17(12(2)3)13(4)16-14(18)9-8-10-15(16)19/h8-10,12-13,18-19H,5-7,11H2,1-4H3.
What are the key properties of 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol?
2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol has a molecular weight of 265.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).