N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine

C14H17N3O2 — CID 66401344

IUPACN-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
SMILESCNCc1cccn1Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H17N3O2/c1-11-12(5-3-7-14(11)17(18)19)10-16-8-4-6-13(16)9-15-2/h3-8,15H,9-10H2,1-2H3
InChIKeyJRUVVZIBQBQMFZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.47
Rot. Bonds5

About N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine

N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine (PubChem CID 66401344) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
PubChem CID66401344
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
SMILESCNCc1cccn1Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H17N3O2/c1-11-12(5-3-7-14(11)17(18)19)10-16-8-4-6-13(16)9-15-2/h3-8,15H,9-10H2,1-2H3
InChIKeyJRUVVZIBQBQMFZ-UHFFFAOYSA-N
XLogP2.47
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.47
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

[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 66406715
2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402631
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 112648647
1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine
CID 103111946
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine (CID 66401344) is N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine is CNCc1cccn1Cc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine?
The InChIKey is JRUVVZIBQBQMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11-12(5-3-7-14(11)17(18)19)10-16-8-4-6-13(16)9-15-2/h3-8,15H,9-10H2,1-2H3.
What are the key properties of N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine?
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine has a molecular weight of 259.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine is sourced from PubChem (CID 66401344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).