1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine

C14H17N3O2 — CID 170865038

IUPAC1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine
SMILESCc1ccc(-n2cccc2CC(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2/c1-10-5-6-13(14(8-10)17(18)19)16-7-3-4-12(16)9-11(2)15/h3-8,11H,9,15H2,1-2H3
InChIKeyMXNPMLYMIJQCJM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.58
Rot. Bonds4

About 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine

1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine (PubChem CID 170865038) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine
PubChem CID170865038
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine
SMILESCc1ccc(-n2cccc2CC(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2/c1-10-5-6-13(14(8-10)17(18)19)16-7-3-4-12(16)9-11(2)15/h3-8,11H,9,15H2,1-2H3
InChIKeyMXNPMLYMIJQCJM-UHFFFAOYSA-N
XLogP2.58
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate
CID 170872126
2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
CID 2742071
1-[1-(4-methyl-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63255659
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
1-[4-(4-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315864
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
4-methyl-2-nitrophenolate
CID 6989903
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
sodium 2-(2-aminopropyl)-6-nitrophenolate
CID 170864462

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine?
The IUPAC name of 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine (CID 170865038) is 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine.
What is the SMILES notation for 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine?
The canonical SMILES for 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine is Cc1ccc(-n2cccc2CC(C)N)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine?
The InChIKey is MXNPMLYMIJQCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-5-6-13(14(8-10)17(18)19)16-7-3-4-12(16)9-11(2)15/h3-8,11H,9,15H2,1-2H3.
What are the key properties of 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine?
1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine has a molecular weight of 259.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]propan-2-amine is sourced from PubChem (CID 170865038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).