N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline

C16H28N4O6Si — CID 87429090

IUPACN-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline
SMILESCCC[Si](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(OCC)OC(C)CCCN
InChIInChI=1S/C16H28N4O6Si/c1-4-11-27(25-5-2,26-13(3)7-6-10-17)18-15-9-8-14(19(21)22)12-16(15)20(23)24/h8-9,12-13,18H,4-7,10-11,17H2,1-3H3
InChIKeyXFERDDQGOXPJOQ-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.44
Rot. Bonds13

About N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline

N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline (PubChem CID 87429090) has the molecular formula C16H28N4O6Si and a molecular weight of 400.51 g/mol. Its IUPAC name is N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline
PubChem CID87429090
Molecular FormulaC16H28N4O6Si
Molecular Weight400.51 g/mol
Exact Mass400.18
IUPAC NameN-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline
SMILESCCC[Si](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(OCC)OC(C)CCCN
InChIInChI=1S/C16H28N4O6Si/c1-4-11-27(25-5-2,26-13(3)7-6-10-17)18-15-9-8-14(19(21)22)12-16(15)20(23)24/h8-9,12-13,18H,4-7,10-11,17H2,1-3H3
InChIKeyXFERDDQGOXPJOQ-UHFFFAOYSA-N
XLogP3.44
TPSA142.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2,4-dinitro-N-(1-triethoxysilylpropan-2-yl)aniline
CID 88923083
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 129382287
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617
[4-nitro-2-(octan-2-yloxymethyl)phenyl]hydrazine
CID 62244153
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline?
The IUPAC name of N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline (CID 87429090) is N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline?
The canonical SMILES for N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline is CCC[Si](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(OCC)OC(C)CCCN.
What is the InChIKey of N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline?
The InChIKey is XFERDDQGOXPJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O6Si/c1-4-11-27(25-5-2,26-13(3)7-6-10-17)18-15-9-8-14(19(21)22)12-16(15)20(23)24/h8-9,12-13,18H,4-7,10-11,17H2,1-3H3.
What are the key properties of N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline?
N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline has a molecular weight of 400.51 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentan-2-yloxy-ethoxy-propylsilyl)-2,4-dinitroaniline is sourced from PubChem (CID 87429090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).