N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine

C15H19N3O2 — CID 79104965

IUPACN-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine
SMILESCCC(NC)c1ccn(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H19N3O2/c1-3-15(16-2)13-8-9-17(11-13)10-12-4-6-14(7-5-12)18(19)20/h4-9,11,15-16H,3,10H2,1-2H3
InChIKeyUJFPSSSQGWFDDH-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.12
Rot. Bonds6

About N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine

N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79104965) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine
PubChem CID79104965
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine
SMILESCCC(NC)c1ccn(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H19N3O2/c1-3-15(16-2)13-8-9-17(11-13)10-12-4-6-14(7-5-12)18(19)20/h4-9,11,15-16H,3,10H2,1-2H3
InChIKeyUJFPSSSQGWFDDH-UHFFFAOYSA-N
XLogP3.12
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.12
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-methyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105497
1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol
CID 79106547
N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109371
1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79109478
1-[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79105423
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 107883348
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
N-methyl-1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104717
2-methyl-1-[1-[2-(4-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
CID 79109705
N-(cyanomethyl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]acetamide
CID 79105228
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
CID 55276773
1-(3-chloro-4-fluorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 82876788

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine?
The IUPAC name of N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine (CID 79104965) is N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine is CCC(NC)c1ccn(Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is UJFPSSSQGWFDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-15(16-2)13-8-9-17(11-13)10-12-4-6-14(7-5-12)18(19)20/h4-9,11,15-16H,3,10H2,1-2H3.
What are the key properties of N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine?
N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 273.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79104965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).