3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol

C17H20ClNO — CID 22011047

IUPAC3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol
SMILESCC(NCCCc1ccccc1Cl)c1cccc(O)c1
InChIInChI=1S/C17H20ClNO/c1-13(15-7-4-9-16(20)12-15)19-11-5-8-14-6-2-3-10-17(14)18/h2-4,6-7,9-10,12-13,19-20H,5,8,11H2,1H3
InChIKeyXASQTOWQYHDYHU-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.33
Rot. Bonds6

About 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol

3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol (PubChem CID 22011047) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol
PubChem CID22011047
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol
SMILESCC(NCCCc1ccccc1Cl)c1cccc(O)c1
InChIInChI=1S/C17H20ClNO/c1-13(15-7-4-9-16(20)12-15)19-11-5-8-14-6-2-3-10-17(14)18/h2-4,6-7,9-10,12-13,19-20H,5,8,11H2,1H3
InChIKeyXASQTOWQYHDYHU-UHFFFAOYSA-N
XLogP4.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol?
The IUPAC name of 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol (CID 22011047) is 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol.
What is the SMILES notation for 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol?
The canonical SMILES for 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol is CC(NCCCc1ccccc1Cl)c1cccc(O)c1.
What is the InChIKey of 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol?
The InChIKey is XASQTOWQYHDYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13(15-7-4-9-16(20)12-15)19-11-5-8-14-6-2-3-10-17(14)18/h2-4,6-7,9-10,12-13,19-20H,5,8,11H2,1H3.
What are the key properties of 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol?
3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol has a molecular weight of 289.81 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-chlorophenyl)propylamino]ethyl]phenol is sourced from PubChem (CID 22011047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).