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

C16H21N3O2 — CID 66403859

IUPAC1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O2/c1-2-14(17)12-15-7-5-10-18(15)11-9-13-6-3-4-8-16(13)19(20)21/h3-8,10,14H,2,9,11-12,17H2,1H3
InChIKeyHQHCTDRZZAORRA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.92
Rot. Bonds7

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

1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine (PubChem CID 66403859) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
PubChem CID66403859
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O2/c1-2-14(17)12-15-7-5-10-18(15)11-9-13-6-3-4-8-16(13)19(20)21/h3-8,10,14H,2,9,11-12,17H2,1H3
InChIKeyHQHCTDRZZAORRA-UHFFFAOYSA-N
XLogP2.92
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.92
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-(2-nitrophenyl)pentan-3-amine
CID 43370528
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 66403858
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]butan-2-amine
CID 66406093
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine
CID 65017978
1-[1-[(2-fluoro-3-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 107353587
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine?
The IUPAC name of 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine (CID 66403859) is 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine?
The canonical SMILES for 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine is CCC(N)Cc1cccn1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine?
The InChIKey is HQHCTDRZZAORRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-14(17)12-15-7-5-10-18(15)11-9-13-6-3-4-8-16(13)19(20)21/h3-8,10,14H,2,9,11-12,17H2,1H3.
What are the key properties of 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine?
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine has a molecular weight of 287.36 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine is sourced from PubChem (CID 66403859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).