2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

C15H19N3O2 — CID 62472587

IUPAC2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1c(NCc2cc(C)n(C)c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2/c1-10-8-13(12(3)17(10)4)9-16-14-6-5-7-15(11(14)2)18(19)20/h5-8,16H,9H2,1-4H3
InChIKeyKWOQMZWLCIRPNX-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.47
Rot. Bonds4

About 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (PubChem CID 62472587) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
PubChem CID62472587
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1c(NCc2cc(C)n(C)c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2/c1-10-8-13(12(3)17(10)4)9-16-14-6-5-7-15(11(14)2)18(19)20/h5-8,16H,9H2,1-4H3
InChIKeyKWOQMZWLCIRPNX-UHFFFAOYSA-N
XLogP3.47
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.47
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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
2-methylsulfonyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474218
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 18512135
2-methyl-3-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311845
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
3-chloro-2-fluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474567
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
2-(methoxymethyl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62473668

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (CID 62472587) is 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is Cc1c(NCc2cc(C)n(C)c2C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The InChIKey is KWOQMZWLCIRPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-8-13(12(3)17(10)4)9-16-14-6-5-7-15(11(14)2)18(19)20/h5-8,16H,9H2,1-4H3.
What are the key properties of 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline has a molecular weight of 273.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 62472587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).