ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride

C20H31ClFN3O4 — CID 159821391

IUPACethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride
SMILESC.CCCc1cccc(C)c1[N+](=O)[O-].CCN.Cc1cccc(F)c1[N+](=O)[O-].Cl
InChIInChI=1S/C10H13NO2.C7H6FNO2.C2H7N.CH4.ClH/c1-3-5-9-7-4-6-8(2)10(9)11(12)13;1-5-3-2-4-6(8)7(5)9(10)11;1-2-3;;/h4,6-7H,3,5H2,1-2H3;2-4H,1H3;2-3H2,1H3;1H4;1H
InChIKeyKYPLRSWNEOUGHB-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.92
Rot. Bonds4

About ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride

ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride (PubChem CID 159821391) has the molecular formula C20H31ClFN3O4 and a molecular weight of 431.94 g/mol. Its IUPAC name is ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride.

Molecular Properties

Compound Nameethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride
PubChem CID159821391
Molecular FormulaC20H31ClFN3O4
Molecular Weight431.94 g/mol
Exact Mass431.20
IUPAC Nameethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride
SMILESC.CCCc1cccc(C)c1[N+](=O)[O-].CCN.Cc1cccc(F)c1[N+](=O)[O-].Cl
InChIInChI=1S/C10H13NO2.C7H6FNO2.C2H7N.CH4.ClH/c1-3-5-9-7-4-6-8(2)10(9)11(12)13;1-5-3-2-4-6(8)7(5)9(10)11;1-2-3;;/h4,6-7H,3,5H2,1-2H3;2-4H,1H3;2-3H2,1H3;1H4;1H
InChIKeyKYPLRSWNEOUGHB-UHFFFAOYSA-N
XLogP5.92
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.92
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

(3-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 131869126
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
2-fluoro-1-methyl-3-propylbenzene
CID 54557935
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethynyl-2-nitro-3-propylbenzene
CID 175112380
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
(3-fluoro-2-nitrophenyl)methanol
CID 57368636
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
dimethyl-[(3-methyl-2-nitrophenyl)methoxy]-(2,3,4,5,6-pentafluorophenyl)silane
CID 91720878
1-nitro-2-propylnaphthalene
CID 19077753
3-butyl-2-nitrobenzoic acid
CID 68623625

Frequently Asked Questions

What is the IUPAC name of ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride?
The IUPAC name of ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride (CID 159821391) is ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride.
What is the SMILES notation for ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride?
The canonical SMILES for ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride is C.CCCc1cccc(C)c1[N+](=O)[O-].CCN.Cc1cccc(F)c1[N+](=O)[O-].Cl.
What is the InChIKey of ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride?
The InChIKey is KYPLRSWNEOUGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C7H6FNO2.C2H7N.CH4.ClH/c1-3-5-9-7-4-6-8(2)10(9)11(12)13;1-5-3-2-4-6(8)7(5)9(10)11;1-2-3;;/h4,6-7H,3,5H2,1-2H3;2-4H,1H3;2-3H2,1H3;1H4;1H.
What are the key properties of ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride?
ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride has a molecular weight of 431.94 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;1-fluoro-3-methyl-2-nitrobenzene;methane;1-methyl-2-nitro-3-propylbenzene;hydrochloride is sourced from PubChem (CID 159821391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).