N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium

C17H29N2O7RfSi- — CID 89253894

IUPACN-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium
SMILES[CH2-]CNc1cc([N+](=O)[O-])c(COCCCC[Si](OC)(OC)OC)cc1OC.[Rf]
InChIInChI=1S/C17H29N2O7Si.Rf/c1-6-18-15-12-16(19(20)21)14(11-17(15)22-2)13-26-9-7-8-10-27(23-3,24-4)25-5;/h11-12,18H,1,6-10,13H2,2-5H3;/q-1;
InChIKeyDXHDVRVUCLHSGD-UHFFFAOYSA-N
MW668.51 g/mol
LogP3.02
Rot. Bonds14

About N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium

N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium (PubChem CID 89253894) has the molecular formula C17H29N2O7RfSi- and a molecular weight of 668.51 g/mol. Its IUPAC name is N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium.

Molecular Properties

Compound NameN-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium
PubChem CID89253894
Molecular FormulaC17H29N2O7RfSi-
Molecular Weight668.51 g/mol
Exact Mass668.30
IUPAC NameN-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium
SMILES[CH2-]CNc1cc([N+](=O)[O-])c(COCCCC[Si](OC)(OC)OC)cc1OC.[Rf]
InChIInChI=1S/C17H29N2O7Si.Rf/c1-6-18-15-12-16(19(20)21)14(11-17(15)22-2)13-26-9-7-8-10-27(23-3,24-4)25-5;/h11-12,18H,1,6-10,13H2,2-5H3;/q-1;
InChIKeyDXHDVRVUCLHSGD-UHFFFAOYSA-N
XLogP3.02
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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

N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline
CID 58722749
[2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium
CID 89253867
4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane
CID 89253844
4-[(4-methanidyloxy-3-methoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane;rutherfordium
CID 89253843
4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
CID 58722747
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid
CID 154627504
3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344042
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium?
The IUPAC name of N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium (CID 89253894) is N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium.
What is the SMILES notation for N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium?
The canonical SMILES for N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium is [CH2-]CNc1cc([N+](=O)[O-])c(COCCCC[Si](OC)(OC)OC)cc1OC.[Rf].
What is the InChIKey of N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium?
The InChIKey is DXHDVRVUCLHSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N2O7Si.Rf/c1-6-18-15-12-16(19(20)21)14(11-17(15)22-2)13-26-9-7-8-10-27(23-3,24-4)25-5;/h11-12,18H,1,6-10,13H2,2-5H3;/q-1;.
What are the key properties of N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium?
N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium has a molecular weight of 668.51 g/mol, XLogP of 3.02, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium is sourced from PubChem (CID 89253894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).