2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene

C16H21N3O2 — CID 143136736

IUPAC2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
SMILESCCCCOc1ccc(O)c(N)c1.c1ccc2[nH][nH]c2c1
InChIInChI=1S/C10H15NO2.C6H6N2/c1-2-3-6-13-8-4-5-10(12)9(11)7-8;1-2-4-6-5(3-1)7-8-6/h4-5,7,12H,2-3,6,11H2,1H3;1-4,7-8H
InChIKeyJAPFMAGXCSIKAI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.65
Rot. Bonds4

About 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene

2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 143136736) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID143136736
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
SMILESCCCCOc1ccc(O)c(N)c1.c1ccc2[nH][nH]c2c1
InChIInChI=1S/C10H15NO2.C6H6N2/c1-2-3-6-13-8-4-5-10(12)9(11)7-8;1-2-4-6-5(3-1)7-8-6/h4-5,7,12H,2-3,6,11H2,1H3;1-4,7-8H
InChIKeyJAPFMAGXCSIKAI-UHFFFAOYSA-N
XLogP3.65
TPSA87.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene (CID 143136736) is 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene is CCCCOc1ccc(O)c(N)c1.c1ccc2[nH][nH]c2c1.
What is the InChIKey of 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is JAPFMAGXCSIKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C6H6N2/c1-2-3-6-13-8-4-5-10(12)9(11)7-8;1-2-4-6-5(3-1)7-8-6/h4-5,7,12H,2-3,6,11H2,1H3;1-4,7-8H.
What are the key properties of 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene?
2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 287.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-butoxyphenol;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 143136736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).