(1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine

C14H17N3O2 — CID 70802643

IUPAC(1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine
SMILESCCC1=CCC([C@@H](N)Cc2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C14H17N3O2/c1-2-11-5-8-14(16-11)13(15)9-10-3-6-12(7-4-10)17(18)19/h3-7,13H,2,8-9,15H2,1H3/t13-/m0/s1
InChIKeyHSUBNJZTBHDAIF-ZDUSSCGKSA-N
MW259.31 g/mol
LogP2.60
Rot. Bonds5

About (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine

(1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine (PubChem CID 70802643) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine
PubChem CID70802643
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine
SMILESCCC1=CCC([C@@H](N)Cc2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C14H17N3O2/c1-2-11-5-8-14(16-11)13(15)9-10-3-6-12(7-4-10)17(18)19/h3-7,13H,2,8-9,15H2,1H3/t13-/m0/s1
InChIKeyHSUBNJZTBHDAIF-ZDUSSCGKSA-N
XLogP2.60
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.60
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-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-(2-fluorophenyl)-2-(4-nitrophenyl)ethanamine
CID 61079237
azane;1-ethyl-4-nitrobenzene
CID 19043225
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethane;(1S)-1-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethanamine
CID 143601529
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine?
The IUPAC name of (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine (CID 70802643) is (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine is CCC1=CCC([C@@H](N)Cc2ccc([N+](=O)[O-])cc2)=N1.
What is the InChIKey of (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine?
The InChIKey is HSUBNJZTBHDAIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-11-5-8-14(16-11)13(15)9-10-3-6-12(7-4-10)17(18)19/h3-7,13H,2,8-9,15H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine?
(1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine has a molecular weight of 259.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-ethyl-3H-pyrrol-2-yl)-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 70802643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).