4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol

C14H23NO2 — CID 143133993

IUPAC4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol
SMILESCCCC(C)NCC(O)C1=CC=C(O)C=CC1
InChIInChI=1S/C14H23NO2/c1-3-5-11(2)15-10-14(17)12-6-4-7-13(16)9-8-12/h4,7-9,11,14-17H,3,5-6,10H2,1-2H3
InChIKeyUZTRTJVZHUOWPJ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.45
Rot. Bonds6

About 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol

4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol (PubChem CID 143133993) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol
PubChem CID143133993
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol
SMILESCCCC(C)NCC(O)C1=CC=C(O)C=CC1
InChIInChI=1S/C14H23NO2/c1-3-5-11(2)15-10-14(17)12-6-4-7-13(16)9-8-12/h4,7-9,11,14-17H,3,5-6,10H2,1-2H3
InChIKeyUZTRTJVZHUOWPJ-UHFFFAOYSA-N
XLogP2.45
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol (CID 143133993) is 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol is CCCC(C)NCC(O)C1=CC=C(O)C=CC1.
What is the InChIKey of 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol?
The InChIKey is UZTRTJVZHUOWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-5-11(2)15-10-14(17)12-6-4-7-13(16)9-8-12/h4,7-9,11,14-17H,3,5-6,10H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol?
4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol has a molecular weight of 237.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(pentan-2-ylamino)ethyl]cyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 143133993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).