4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine

C13H19N3O4 — CID 66222011

IUPAC4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(C)C(C)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-14-10(3)9(2)7-11-5-6-12(15(17)18)8-13(11)16(19)20/h5-6,8-10,14H,4,7H2,1-3H3
InChIKeyXLJXVFOLAOWRML-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.68
Rot. Bonds7

About 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine

4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine (PubChem CID 66222011) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
PubChem CID66222011
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(C)C(C)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-14-10(3)9(2)7-11-5-6-12(15(17)18)8-13(11)16(19)20/h5-6,8-10,14H,4,7H2,1-3H3
InChIKeyXLJXVFOLAOWRML-UHFFFAOYSA-N
XLogP2.68
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.68
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

N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
(2S)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 124673248
(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 71607503
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine?
The IUPAC name of 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine (CID 66222011) is 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine.
What is the SMILES notation for 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine?
The canonical SMILES for 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine is CCNC(C)C(C)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine?
The InChIKey is XLJXVFOLAOWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-14-10(3)9(2)7-11-5-6-12(15(17)18)8-13(11)16(19)20/h5-6,8-10,14H,4,7H2,1-3H3.
What are the key properties of 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine?
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine has a molecular weight of 281.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 66222011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).