2-[1-(benzylamino)ethyl]-4-chlorophenol

C15H16ClNO — CID 2948608

IUPAC2-[1-(benzylamino)ethyl]-4-chlorophenol
SMILESCC(NCc1ccccc1)c1cc(Cl)ccc1O
InChIInChI=1S/C15H16ClNO/c1-11(14-9-13(16)7-8-15(14)18)17-10-12-5-3-2-4-6-12/h2-9,11,17-18H,10H2,1H3
InChIKeyWRZDLRLFAQCKBJ-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.90
Rot. Bonds4

About 2-[1-(benzylamino)ethyl]-4-chlorophenol

2-[1-(benzylamino)ethyl]-4-chlorophenol (PubChem CID 2948608) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-[1-(benzylamino)ethyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[1-(benzylamino)ethyl]-4-chlorophenol
PubChem CID2948608
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name2-[1-(benzylamino)ethyl]-4-chlorophenol
SMILESCC(NCc1ccccc1)c1cc(Cl)ccc1O
InChIInChI=1S/C15H16ClNO/c1-11(14-9-13(16)7-8-15(14)18)17-10-12-5-3-2-4-6-12/h2-9,11,17-18H,10H2,1H3
InChIKeyWRZDLRLFAQCKBJ-UHFFFAOYSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzylamino)ethyl]-4-chlorophenol?
The IUPAC name of 2-[1-(benzylamino)ethyl]-4-chlorophenol (CID 2948608) is 2-[1-(benzylamino)ethyl]-4-chlorophenol.
What is the SMILES notation for 2-[1-(benzylamino)ethyl]-4-chlorophenol?
The canonical SMILES for 2-[1-(benzylamino)ethyl]-4-chlorophenol is CC(NCc1ccccc1)c1cc(Cl)ccc1O.
What is the InChIKey of 2-[1-(benzylamino)ethyl]-4-chlorophenol?
The InChIKey is WRZDLRLFAQCKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-11(14-9-13(16)7-8-15(14)18)17-10-12-5-3-2-4-6-12/h2-9,11,17-18H,10H2,1H3.
What are the key properties of 2-[1-(benzylamino)ethyl]-4-chlorophenol?
2-[1-(benzylamino)ethyl]-4-chlorophenol has a molecular weight of 261.75 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzylamino)ethyl]-4-chlorophenol is sourced from PubChem (CID 2948608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).