N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline

C21H24N2 — CID 4763704

IUPACN,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline
SMILESCCN(CC)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIInChI=1S/C21H24N2/c1-4-22(5-2)19-12-14-20(15-13-19)23-17(3)11-16-21(23)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3
InChIKeyIJVAHQHAOBUSFJ-UHFFFAOYSA-N
MW304.44 g/mol
LogP5.30
Rot. Bonds5

About N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline

N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline (PubChem CID 4763704) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline
PubChem CID4763704
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC NameN,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline
SMILESCCN(CC)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIInChI=1S/C21H24N2/c1-4-22(5-2)19-12-14-20(15-13-19)23-17(3)11-16-21(23)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3
InChIKeyIJVAHQHAOBUSFJ-UHFFFAOYSA-N
XLogP5.30
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-2-methyl-5-phenylpyrrole
CID 4763677
1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole
CID 4763664
2-methyl-1-(4-methylsulfonylphenyl)-5-phenylpyrrole
CID 23635012
N,N-diethylaniline
CID 7061
N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline
CID 91755913
1-[3,5-dichloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole
CID 177419277
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[2-(furan-3-yl)-5-methylpyrrol-1-yl]-N,N-dimethylaniline
CID 91757453
CID 21439516
CID 21439516
N,N-diethylaniline;hydrazine
CID 161037544
2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
CID 846101
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline?
The IUPAC name of N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline (CID 4763704) is N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline is CCN(CC)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline?
The InChIKey is IJVAHQHAOBUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-4-22(5-2)19-12-14-20(15-13-19)23-17(3)11-16-21(23)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline?
N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline has a molecular weight of 304.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline is sourced from PubChem (CID 4763704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).