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

C15H19N3O2 — CID 79102455

IUPACN-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
SMILESCCNC(C)c1cccn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2/c1-3-16-12(2)15-8-5-9-17(15)11-13-6-4-7-14(10-13)18(19)20/h4-10,12,16H,3,11H2,1-2H3
InChIKeyVHJIEUHVTLYRBI-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.12
Rot. Bonds6

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

N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine (PubChem CID 79102455) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
PubChem CID79102455
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
SMILESCCNC(C)c1cccn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2/c1-3-16-12(2)15-8-5-9-17(15)11-13-6-4-7-14(10-13)18(19)20/h4-10,12,16H,3,11H2,1-2H3
InChIKeyVHJIEUHVTLYRBI-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

1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 79108509
N-ethyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101759
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 114382302
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 66403858
N-ethyl-1-[1-(2-phenylethyl)pyrrol-2-yl]ethanamine
CID 79102162
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
CID 114652578
N-ethyl-1-[1-(2-ethylbutyl)pyrrol-2-yl]ethanamine
CID 82928164
(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942893
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 67487616
1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine (CID 79102455) is N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine is CCNC(C)c1cccn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine?
The InChIKey is VHJIEUHVTLYRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-16-12(2)15-8-5-9-17(15)11-13-6-4-7-14(10-13)18(19)20/h4-10,12,16H,3,11H2,1-2H3.
What are the key properties of N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine?
N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine 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-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine is sourced from PubChem (CID 79102455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).