4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol

C17H24N2O — CID 79605084

IUPAC4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol
SMILESCCn1c(C)cc(CNCCc2ccc(O)cc2)c1C
InChIInChI=1S/C17H24N2O/c1-4-19-13(2)11-16(14(19)3)12-18-10-9-15-5-7-17(20)8-6-15/h5-8,11,18,20H,4,9-10,12H2,1-3H3
InChIKeyOPOFQVRUDWENDZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.16
Rot. Bonds6

About 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol

4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol (PubChem CID 79605084) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol
PubChem CID79605084
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol
SMILESCCn1c(C)cc(CNCCc2ccc(O)cc2)c1C
InChIInChI=1S/C17H24N2O/c1-4-19-13(2)11-16(14(19)3)12-18-10-9-15-5-7-17(20)8-6-15/h5-8,11,18,20H,4,9-10,12H2,1-3H3
InChIKeyOPOFQVRUDWENDZ-UHFFFAOYSA-N
XLogP3.16
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
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 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol (CID 79605084) is 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol is CCn1c(C)cc(CNCCc2ccc(O)cc2)c1C.
What is the InChIKey of 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol?
The InChIKey is OPOFQVRUDWENDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-4-19-13(2)11-16(14(19)3)12-18-10-9-15-5-7-17(20)8-6-15/h5-8,11,18,20H,4,9-10,12H2,1-3H3.
What are the key properties of 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol?
4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol has a molecular weight of 272.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 79605084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).