N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline

C19H19N3O2 — CID 91755727

IUPACN,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline
SMILESCc1ccc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C19H19N3O2/c1-14-7-12-19(15-5-4-6-18(13-15)22(23)24)21(14)17-10-8-16(9-11-17)20(2)3/h4-13H,1-3H3
InChIKeyRNGTUWSQERYZHI-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.43
Rot. Bonds4

About N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline

N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline (PubChem CID 91755727) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline
PubChem CID91755727
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline
SMILESCc1ccc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C19H19N3O2/c1-14-7-12-19(15-5-4-6-18(13-15)22(23)24)21(14)17-10-8-16(9-11-17)20(2)3/h4-13H,1-3H3
InChIKeyRNGTUWSQERYZHI-UHFFFAOYSA-N
XLogP4.43
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3730617
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline
CID 91755913
N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 7052198
N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline
CID 71394096
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
N,N-diethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline
CID 4763704
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
N-[4-(dimethylamino)phenyl]-5-methyl-3-(3-nitrophenyl)-1,2-oxazole-4-carboxamide
CID 155555398

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline (CID 91755727) is N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline is Cc1ccc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline?
The InChIKey is RNGTUWSQERYZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-14-7-12-19(15-5-4-6-18(13-15)22(23)24)21(14)17-10-8-16(9-11-17)20(2)3/h4-13H,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline?
N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline has a molecular weight of 321.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline is sourced from PubChem (CID 91755727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).