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

C15H19N3O2 — CID 66403858

IUPAC1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2/c1-2-13(16)10-14-7-4-8-17(14)11-12-5-3-6-15(9-12)18(19)20/h3-9,13H,2,10-11,16H2,1H3
InChIKeyUATMPRIJLFCITN-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.72
Rot. Bonds6

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

1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine (PubChem CID 66403858) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
PubChem CID66403858
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2/c1-2-13(16)10-14-7-4-8-17(14)11-12-5-3-6-15(9-12)18(19)20/h3-9,13H,2,10-11,16H2,1H3
InChIKeyUATMPRIJLFCITN-UHFFFAOYSA-N
XLogP2.72
TPSA74.09 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 ≤ 52.72
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-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79102455
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 107887334
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
CID 66403859
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
CID 114652578
1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine
CID 66406687
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942893
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
CID 66405681
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
CID 70459689

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine?
The IUPAC name of 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine (CID 66403858) is 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine is CCC(N)Cc1cccn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine?
The InChIKey is UATMPRIJLFCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-13(16)10-14-7-4-8-17(14)11-12-5-3-6-15(9-12)18(19)20/h3-9,13H,2,10-11,16H2,1H3.
What are the key properties of 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine?
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine has a molecular weight of 273.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine is sourced from PubChem (CID 66403858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).