3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine

C17H24N2 — CID 170865824

IUPAC3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine
SMILESCc1ccc(C)n1-c1ccc(CCCN(C)C)cc1
InChIInChI=1S/C17H24N2/c1-14-7-8-15(2)19(14)17-11-9-16(10-12-17)6-5-13-18(3)4/h7-12H,5-6,13H2,1-4H3
InChIKeyPHEOBOJFMQENDT-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.59
Rot. Bonds5

About 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine

3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine (PubChem CID 170865824) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine
PubChem CID170865824
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine
SMILESCc1ccc(C)n1-c1ccc(CCCN(C)C)cc1
InChIInChI=1S/C17H24N2/c1-14-7-8-15(2)19(14)17-11-9-16(10-12-17)6-5-13-18(3)4/h7-12H,5-6,13H2,1-4H3
InChIKeyPHEOBOJFMQENDT-UHFFFAOYSA-N
XLogP3.59
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine (CID 170865824) is 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine is Cc1ccc(C)n1-c1ccc(CCCN(C)C)cc1.
What is the InChIKey of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is PHEOBOJFMQENDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-14-7-8-15(2)19(14)17-11-9-16(10-12-17)6-5-13-18(3)4/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine?
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 256.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170865824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).