ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane

C19H39N3O2 — CID 177244168

IUPACethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane
SMILESC.CC.CC.CC(C)C.[H]/N=C/c1ccc([N+](=O)[O-])cc1NC(C)C
InChIInChI=1S/C10H13N3O2.C4H10.2C2H6.CH4/c1-7(2)12-10-5-9(13(14)15)4-3-8(10)6-11;1-4(2)3;2*1-2;/h3-7,11-12H,1-2H3;4H,1-3H3;2*1-2H3;1H4/b11-6+;;;;
InChIKeyLADUHQFXFXPCBP-ZUXDPTBISA-N
MW341.54 g/mol
LogP6.76
Rot. Bonds4

About ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane

ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane (PubChem CID 177244168) has the molecular formula C19H39N3O2 and a molecular weight of 341.54 g/mol. Its IUPAC name is ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane.

Molecular Properties

Compound Nameethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane
PubChem CID177244168
Molecular FormulaC19H39N3O2
Molecular Weight341.54 g/mol
Exact Mass341.30
IUPAC Nameethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane
SMILESC.CC.CC.CC(C)C.[H]/N=C/c1ccc([N+](=O)[O-])cc1NC(C)C
InChIInChI=1S/C10H13N3O2.C4H10.2C2H6.CH4/c1-7(2)12-10-5-9(13(14)15)4-3-8(10)6-11;1-4(2)3;2*1-2;/h3-7,11-12H,1-2H3;4H,1-3H3;2*1-2H3;1H4/b11-6+;;;;
InChIKeyLADUHQFXFXPCBP-ZUXDPTBISA-N
XLogP6.76
TPSA79.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methanimidoyl-4-nitroaniline
CID 168895735
2-methanimidoyl-4-nitrophenolate
CID 6993247
5-nitro-N-propan-2-yl-1-benzothiophen-3-amine
CID 121220407
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
2-methanimidoyl-4-nitrophenol;N-methylbenzamide
CID 135641206
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-bromo-N-(2,4-dimethylpentan-3-yl)-5-nitroaniline
CID 112743241
3-methanimidoyl-5-nitropyridin-2-amine
CID 143860355
[5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone
CID 11370811
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786
cyclopropylbenzene;N-iodophosphanyl-2-methanimidoyl-4-nitroaniline
CID 155574889

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane?
The IUPAC name of ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane (CID 177244168) is ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane.
What is the SMILES notation for ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane?
The canonical SMILES for ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane is C.CC.CC.CC(C)C.[H]/N=C/c1ccc([N+](=O)[O-])cc1NC(C)C.
What is the InChIKey of ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane?
The InChIKey is LADUHQFXFXPCBP-ZUXDPTBISA-N. The full InChI is InChI=1S/C10H13N3O2.C4H10.2C2H6.CH4/c1-7(2)12-10-5-9(13(14)15)4-3-8(10)6-11;1-4(2)3;2*1-2;/h3-7,11-12H,1-2H3;4H,1-3H3;2*1-2H3;1H4/b11-6+;;;;.
What are the key properties of ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane?
ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane has a molecular weight of 341.54 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane is sourced from PubChem (CID 177244168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).