2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol

C16H21NO2 — CID 170219392

IUPAC2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol
SMILESCC(C)C1=Cc2ccc(NOCCO)cc2C=CC1
InChIInChI=1S/C16H21NO2/c1-12(2)13-4-3-5-14-11-16(17-19-9-8-18)7-6-15(14)10-13/h3,5-7,10-12,17-18H,4,8-9H2,1-2H3
InChIKeyDFNZDTRAEINCJC-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.48
Rot. Bonds5

About 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol

2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol (PubChem CID 170219392) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol.

Molecular Properties

Compound Name2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol
PubChem CID170219392
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol
SMILESCC(C)C1=Cc2ccc(NOCCO)cc2C=CC1
InChIInChI=1S/C16H21NO2/c1-12(2)13-4-3-5-14-11-16(17-19-9-8-18)7-6-15(14)10-13/h3,5-7,10-12,17-18H,4,8-9H2,1-2H3
InChIKeyDFNZDTRAEINCJC-UHFFFAOYSA-N
XLogP3.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol?
The IUPAC name of 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol (CID 170219392) is 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol.
What is the SMILES notation for 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol?
The canonical SMILES for 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol is CC(C)C1=Cc2ccc(NOCCO)cc2C=CC1.
What is the InChIKey of 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol?
The InChIKey is DFNZDTRAEINCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)13-4-3-5-14-11-16(17-19-9-8-18)7-6-15(14)10-13/h3,5-7,10-12,17-18H,4,8-9H2,1-2H3.
What are the key properties of 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol?
2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol has a molecular weight of 259.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol is sourced from PubChem (CID 170219392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).