2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol

C19H26N2O — CID 153396697

IUPAC2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol
SMILESOc1ccccc1NCCN1CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C19H26N2O/c22-19-9-5-4-8-18(19)20-12-15-21-13-10-17(11-14-21)16-6-2-1-3-7-16/h2,4-9,17,20,22H,1,3,10-15H2
InChIKeyPQAVQEPXVPNOMR-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.79
Rot. Bonds5

About 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol

2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol (PubChem CID 153396697) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol.

Molecular Properties

Compound Name2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol
PubChem CID153396697
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol
SMILESOc1ccccc1NCCN1CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C19H26N2O/c22-19-9-5-4-8-18(19)20-12-15-21-13-10-17(11-14-21)16-6-2-1-3-7-16/h2,4-9,17,20,22H,1,3,10-15H2
InChIKeyPQAVQEPXVPNOMR-UHFFFAOYSA-N
XLogP3.79
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol?
The IUPAC name of 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol (CID 153396697) is 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol.
What is the SMILES notation for 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol?
The canonical SMILES for 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol is Oc1ccccc1NCCN1CCC(C2=CCCC=C2)CC1.
What is the InChIKey of 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol?
The InChIKey is PQAVQEPXVPNOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c22-19-9-5-4-8-18(19)20-12-15-21-13-10-17(11-14-21)16-6-2-1-3-7-16/h2,4-9,17,20,22H,1,3,10-15H2.
What are the key properties of 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol?
2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol has a molecular weight of 298.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)ethylamino]phenol is sourced from PubChem (CID 153396697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).