(1S)-1-(2,4-dinitrophenyl)ethanamine

C8H9N3O4 — CID 54102317

IUPAC(1S)-1-(2,4-dinitrophenyl)ethanamine
SMILESC[C@H](N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O4/c1-5(9)7-3-2-6(10(12)13)4-8(7)11(14)15/h2-5H,9H2,1H3/t5-/m0/s1
InChIKeyNBJDRZKPGXNVQI-YFKPBYRVSA-N
MW211.18 g/mol
LogP1.52
Rot. Bonds3

About (1S)-1-(2,4-dinitrophenyl)ethanamine

(1S)-1-(2,4-dinitrophenyl)ethanamine (PubChem CID 54102317) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is (1S)-1-(2,4-dinitrophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,4-dinitrophenyl)ethanamine
PubChem CID54102317
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name(1S)-1-(2,4-dinitrophenyl)ethanamine
SMILESC[C@H](N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O4/c1-5(9)7-3-2-6(10(12)13)4-8(7)11(14)15/h2-5H,9H2,1H3/t5-/m0/s1
InChIKeyNBJDRZKPGXNVQI-YFKPBYRVSA-N
XLogP1.52
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene
CID 101449692
2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
CID 115501705
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
1-[(1S,2R)-1,2-dibromo-2-[4-[(1R,2S)-1,2-dibromo-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 100805136
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 99844691
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
(1S)-1-(6-nitro-1H-indol-3-yl)ethanamine
CID 82758109

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dinitrophenyl)ethanamine?
The IUPAC name of (1S)-1-(2,4-dinitrophenyl)ethanamine (CID 54102317) is (1S)-1-(2,4-dinitrophenyl)ethanamine.
What is the SMILES notation for (1S)-1-(2,4-dinitrophenyl)ethanamine?
The canonical SMILES for (1S)-1-(2,4-dinitrophenyl)ethanamine is C[C@H](N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(2,4-dinitrophenyl)ethanamine?
The InChIKey is NBJDRZKPGXNVQI-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-5(9)7-3-2-6(10(12)13)4-8(7)11(14)15/h2-5H,9H2,1H3/t5-/m0/s1.
What are the key properties of (1S)-1-(2,4-dinitrophenyl)ethanamine?
(1S)-1-(2,4-dinitrophenyl)ethanamine has a molecular weight of 211.18 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dinitrophenyl)ethanamine is sourced from PubChem (CID 54102317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).