4-nitro-N-(3-trimethoxysilylpropyl)aniline

C12H20N2O5Si — CID 71345745

IUPAC4-nitro-N-(3-trimethoxysilylpropyl)aniline
SMILESCO[Si](CCCNc1ccc([N+](=O)[O-])cc1)(OC)OC
InChIInChI=1S/C12H20N2O5Si/c1-17-20(18-2,19-3)10-4-9-13-11-5-7-12(8-6-11)14(15)16/h5-8,13H,4,9-10H2,1-3H3
InChIKeyMCVCTAYMFBELCQ-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.27
Rot. Bonds9

About 4-nitro-N-(3-trimethoxysilylpropyl)aniline

4-nitro-N-(3-trimethoxysilylpropyl)aniline (PubChem CID 71345745) has the molecular formula C12H20N2O5Si and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-nitro-N-(3-trimethoxysilylpropyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(3-trimethoxysilylpropyl)aniline
PubChem CID71345745
Molecular FormulaC12H20N2O5Si
Molecular Weight300.39 g/mol
Exact Mass300.11
IUPAC Name4-nitro-N-(3-trimethoxysilylpropyl)aniline
SMILESCO[Si](CCCNc1ccc([N+](=O)[O-])cc1)(OC)OC
InChIInChI=1S/C12H20N2O5Si/c1-17-20(18-2,19-3)10-4-9-13-11-5-7-12(8-6-11)14(15)16/h5-8,13H,4,9-10H2,1-3H3
InChIKeyMCVCTAYMFBELCQ-UHFFFAOYSA-N
XLogP2.27
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 4-nitro-N-(3-trimethoxysilylpropyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
trimethoxy-[3-(4-nitrophenoxy)propyl]silane
CID 70700788
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
3-methoxy-N-[6-(4-nitroanilino)hexyl]benzamide
CID 42704469
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
5-(4-nitroanilino)pentanoic acid
CID 28972234
methyl 4-[3-(4-nitroanilino)propoxy]benzoate
CID 14882823
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3-trimethoxysilylpropyl)aniline?
The IUPAC name of 4-nitro-N-(3-trimethoxysilylpropyl)aniline (CID 71345745) is 4-nitro-N-(3-trimethoxysilylpropyl)aniline.
What is the SMILES notation for 4-nitro-N-(3-trimethoxysilylpropyl)aniline?
The canonical SMILES for 4-nitro-N-(3-trimethoxysilylpropyl)aniline is CO[Si](CCCNc1ccc([N+](=O)[O-])cc1)(OC)OC.
What is the InChIKey of 4-nitro-N-(3-trimethoxysilylpropyl)aniline?
The InChIKey is MCVCTAYMFBELCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5Si/c1-17-20(18-2,19-3)10-4-9-13-11-5-7-12(8-6-11)14(15)16/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of 4-nitro-N-(3-trimethoxysilylpropyl)aniline?
4-nitro-N-(3-trimethoxysilylpropyl)aniline has a molecular weight of 300.39 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3-trimethoxysilylpropyl)aniline is sourced from PubChem (CID 71345745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).