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

C15H19N3O2 — CID 66404333

IUPACN-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccn(Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2/c1-12(2)16-9-13-7-8-17(10-13)11-14-5-3-4-6-15(14)18(19)20/h3-8,10,12,16H,9,11H2,1-2H3
InChIKeyHIPBTEKXTFASQE-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.94
Rot. Bonds6

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

N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine (PubChem CID 66404333) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
PubChem CID66404333
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccn(Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2/c1-12(2)16-9-13-7-8-17(10-13)11-14-5-3-4-6-15(14)18(19)20/h3-8,10,12,16H,9,11H2,1-2H3
InChIKeyHIPBTEKXTFASQE-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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'}

Analyze N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79097591
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 66406715
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-ethyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101759
1-(4-ethylphenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43223746
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 65196934
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79109700
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine (CID 66404333) is N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine is CC(C)NCc1ccn(Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine?
The InChIKey is HIPBTEKXTFASQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12(2)16-9-13-7-8-17(10-13)11-14-5-3-4-6-15(14)18(19)20/h3-8,10,12,16H,9,11H2,1-2H3.
What are the key properties of N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine?
N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine has a molecular weight of 273.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 66404333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).