2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine

C26H33N3S — CID 158414856

IUPAC2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
SMILESCNc1ccc(Nc2ccc(C)cc2)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)s1
InChIInChI=1S/C14H16N2.C6H9N.C6H8S/c1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;2*1-5-3-4-6(2)7-5/h3-10,15-16H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3
InChIKeyGZTKHPFKNHKXGI-UHFFFAOYSA-N
MW419.64 g/mol
LogP7.78
Rot. Bonds3

About 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine

2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine (PubChem CID 158414856) has the molecular formula C26H33N3S and a molecular weight of 419.64 g/mol. Its IUPAC name is 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
PubChem CID158414856
Molecular FormulaC26H33N3S
Molecular Weight419.64 g/mol
Exact Mass419.24
IUPAC Name2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
SMILESCNc1ccc(Nc2ccc(C)cc2)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)s1
InChIInChI=1S/C14H16N2.C6H9N.C6H8S/c1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;2*1-5-3-4-6(2)7-5/h3-10,15-16H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3
InChIKeyGZTKHPFKNHKXGI-UHFFFAOYSA-N
XLogP7.78
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.64
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

methane;1-N-methyl-4-N-[4-[4-(4-methylanilino)anilino]phenyl]benzene-1,4-diamine
CID 143782226
ethane;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 91075726
N,4-dimethylaniline;methane
CID 159702289
N,4-dimethylaniline;ethane
CID 90758225
but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene
CID 161296420
1-N-methyl-4-N-[4-(4-methylanilino)phenyl]benzene-1,4-diamine;2-methyl-5-[5-[5-(5-methyl-1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-1H-pyrrole;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;phosphanylphosphane;vanadium
CID 157446933
4-N-(4-fluorophenyl)-1-N-methylbenzene-1,4-diamine
CID 101413906
5-methyl-N-[4-(4-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986064
N,4-dimethylaniline;ethene;formaldehyde;molecular hydrogen
CID 143733495
4-methyl-N-(4-methylphenyl)aniline;naphthalene
CID 174486958
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]aniline
CID 22013286
4-(methylamino)phenol;1-methyl-4-(4-methylphenyl)benzene
CID 143014115

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine (CID 158414856) is 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine is CNc1ccc(Nc2ccc(C)cc2)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)s1.
What is the InChIKey of 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is GZTKHPFKNHKXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2.C6H9N.C6H8S/c1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;2*1-5-3-4-6(2)7-5/h3-10,15-16H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3.
What are the key properties of 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine?
2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 419.64 g/mol, XLogP of 7.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 158414856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).