4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline

C17H20N2O3 — CID 154621314

IUPAC4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
SMILESCOc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)cc1
InChIInChI=1S/C17H20N2O3/c1-13(2)18(15-8-10-17(22-3)11-9-15)12-14-4-6-16(7-5-14)19(20)21/h4-11,13H,12H2,1-3H3
InChIKeyGCDDEWIBKLYDMF-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.02
Rot. Bonds6

About 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline

4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline (PubChem CID 154621314) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
PubChem CID154621314
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
SMILESCOc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)cc1
InChIInChI=1S/C17H20N2O3/c1-13(2)18(15-8-10-17(22-3)11-9-15)12-14-4-6-16(7-5-14)19(20)21/h4-11,13H,12H2,1-3H3
InChIKeyGCDDEWIBKLYDMF-UHFFFAOYSA-N
XLogP4.02
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4-methoxy-N-[(4-nitrophenyl)methyl]-N-pentan-2-ylaniline
CID 154621296
N-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylaniline
CID 154621165
butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane
CID 142550072
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
4-methoxy-N-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 162612064
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
CID 23850978
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline?
The IUPAC name of 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline (CID 154621314) is 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline.
What is the SMILES notation for 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline?
The canonical SMILES for 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline is COc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline?
The InChIKey is GCDDEWIBKLYDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13(2)18(15-8-10-17(22-3)11-9-15)12-14-4-6-16(7-5-14)19(20)21/h4-11,13H,12H2,1-3H3.
What are the key properties of 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline?
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline has a molecular weight of 300.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline is sourced from PubChem (CID 154621314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).