2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol

C18H26N2O — CID 64550358

IUPAC2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol
SMILESCCC(C)(CO)NCc1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C18H26N2O/c1-5-18(4,13-21)19-12-16-11-14(2)20(15(16)3)17-9-7-6-8-10-17/h6-11,19,21H,5,12-13H2,1-4H3
InChIKeyNIADBLFSMKPJKB-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.34
Rot. Bonds6

About 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol

2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol (PubChem CID 64550358) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol
PubChem CID64550358
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol
SMILESCCC(C)(CO)NCc1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C18H26N2O/c1-5-18(4,13-21)19-12-16-11-14(2)20(15(16)3)17-9-7-6-8-10-17/h6-11,19,21H,5,12-13H2,1-4H3
InChIKeyNIADBLFSMKPJKB-UHFFFAOYSA-N
XLogP3.34
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol (CID 64550358) is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol is CCC(C)(CO)NCc1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol?
The InChIKey is NIADBLFSMKPJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-18(4,13-21)19-12-16-11-14(2)20(15(16)3)17-9-7-6-8-10-17/h6-11,19,21H,5,12-13H2,1-4H3.
What are the key properties of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol?
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol has a molecular weight of 286.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 64550358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).