3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline

C20H27N3O3 — CID 52941554

IUPAC3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline
SMILESCOc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H27N3O3/c1-15-17(12-19(21(2)3)13-20(15)26-5)14-22(4)11-10-16-6-8-18(9-7-16)23(24)25/h6-9,12-13H,10-11,14H2,1-5H3
InChIKeyMZNBQHLIRSXJIX-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.65
Rot. Bonds8

About 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline

3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline (PubChem CID 52941554) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline.

Molecular Properties

Compound Name3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline
PubChem CID52941554
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline
SMILESCOc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H27N3O3/c1-15-17(12-19(21(2)3)13-20(15)26-5)14-22(4)11-10-16-6-8-18(9-7-16)23(24)25/h6-9,12-13H,10-11,14H2,1-5H3
InChIKeyMZNBQHLIRSXJIX-UHFFFAOYSA-N
XLogP3.65
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
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

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25N-Nbome
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2-amino-4-(3-nitrophenyl)-3-cyano-7-(dimethylamino)-4H-chromene
CID 9945688
4-methoxy-N-(2-methylpropyl)-N-[(4-nitrophenyl)methyl]aniline
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CID 29821

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline?
The IUPAC name of 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline (CID 52941554) is 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline.
What is the SMILES notation for 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline?
The canonical SMILES for 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline is COc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline?
The InChIKey is MZNBQHLIRSXJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-17(12-19(21(2)3)13-20(15)26-5)14-22(4)11-10-16-6-8-18(9-7-16)23(24)25/h6-9,12-13H,10-11,14H2,1-5H3.
What are the key properties of 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline?
3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline has a molecular weight of 357.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline is sourced from PubChem (CID 52941554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).