N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline

C20H22N2S — CID 91755913

IUPACN,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline
SMILESCSc1ccc(-c2ccc(C)n2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H22N2S/c1-15-5-14-20(16-6-12-19(23-4)13-7-16)22(15)18-10-8-17(9-11-18)21(2)3/h5-14H,1-4H3
InChIKeyLGZIKCHLMQBGLM-UHFFFAOYSA-N
MW322.48 g/mol
LogP5.24
Rot. Bonds4

About N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline

N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline (PubChem CID 91755913) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline
PubChem CID91755913
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC NameN,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline
SMILESCSc1ccc(-c2ccc(C)n2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H22N2S/c1-15-5-14-20(16-6-12-19(23-4)13-7-16)22(15)18-10-8-17(9-11-18)21(2)3/h5-14H,1-4H3
InChIKeyLGZIKCHLMQBGLM-UHFFFAOYSA-N
XLogP5.24
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline (CID 91755913) is N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline is CSc1ccc(-c2ccc(C)n2-c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline?
The InChIKey is LGZIKCHLMQBGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-15-5-14-20(16-6-12-19(23-4)13-7-16)22(15)18-10-8-17(9-11-18)21(2)3/h5-14H,1-4H3.
What are the key properties of N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline?
N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline has a molecular weight of 322.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline is sourced from PubChem (CID 91755913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).