2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol

C20H27NO2 — CID 3055332

IUPAC2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol
SMILESCN(C)CCCCOc1ccccc1CCc1ccccc1O
InChIInChI=1S/C20H27NO2/c1-21(2)15-7-8-16-23-20-12-6-4-10-18(20)14-13-17-9-3-5-11-19(17)22/h3-6,9-12,22H,7-8,13-16H2,1-2H3
InChIKeyCTXASSGAJBUUJD-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.90
Rot. Bonds9

About 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol

2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol (PubChem CID 3055332) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol.

Molecular Properties

Compound Name2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol
PubChem CID3055332
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol
SMILESCN(C)CCCCOc1ccccc1CCc1ccccc1O
InChIInChI=1S/C20H27NO2/c1-21(2)15-7-8-16-23-20-12-6-4-10-18(20)14-13-17-9-3-5-11-19(17)22/h3-6,9-12,22H,7-8,13-16H2,1-2H3
InChIKeyCTXASSGAJBUUJD-UHFFFAOYSA-N
XLogP3.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol?
The IUPAC name of 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol (CID 3055332) is 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol.
What is the SMILES notation for 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol?
The canonical SMILES for 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol is CN(C)CCCCOc1ccccc1CCc1ccccc1O.
What is the InChIKey of 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol?
The InChIKey is CTXASSGAJBUUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-21(2)15-7-8-16-23-20-12-6-4-10-18(20)14-13-17-9-3-5-11-19(17)22/h3-6,9-12,22H,7-8,13-16H2,1-2H3.
What are the key properties of 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol?
2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol has a molecular weight of 313.44 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]phenol is sourced from PubChem (CID 3055332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).