2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine

C15H19N3O3 — CID 66402631

IUPAC2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
SMILESCOCCNCc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-21-10-8-16-11-14-6-4-9-17(14)12-13-5-2-3-7-15(13)18(19)20/h2-7,9,16H,8,10-12H2,1H3
InChIKeyMEZQJOOYAXYWMO-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.18
Rot. Bonds8

About 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine

2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine (PubChem CID 66402631) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
PubChem CID66402631
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
SMILESCOCCNCc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-21-10-8-16-11-14-6-4-9-17(14)12-13-5-2-3-7-15(13)18(19)20/h2-7,9,16H,8,10-12H2,1H3
InChIKeyMEZQJOOYAXYWMO-UHFFFAOYSA-N
XLogP2.18
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66403032
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 114382292
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299
2-(2-methoxyethylamino)-N-[2-(2-nitrophenyl)ethyl]acetamide
CID 119802905
2-(2-methoxyethylamino)-N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119802904
N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66400792
2-methoxy-N-[[1-[2-(2-methoxyethoxy)ethyl]pyrrol-2-yl]methyl]ethanamine
CID 66401871
N-[[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66402830
2-methoxy-N-[[5-(2-nitrophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484853

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine (CID 66402631) is 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine is COCCNCc1cccn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The InChIKey is MEZQJOOYAXYWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-10-8-16-11-14-6-4-9-17(14)12-13-5-2-3-7-15(13)18(19)20/h2-7,9,16H,8,10-12H2,1H3.
What are the key properties of 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine has a molecular weight of 289.33 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 66402631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).