4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline

C20H25N3O3 — CID 133389364

IUPAC4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline
SMILESCc1ccc(NCc2cccc(CN3CCOC(C)C3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O3/c1-15-6-7-19(20(10-15)23(24)25)21-12-17-4-3-5-18(11-17)14-22-8-9-26-16(2)13-22/h3-7,10-11,16,21H,8-9,12-14H2,1-2H3
InChIKeyCBIMJSOWYAFZTJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.74
Rot. Bonds6

About 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline

4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline (PubChem CID 133389364) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline
PubChem CID133389364
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline
SMILESCc1ccc(NCc2cccc(CN3CCOC(C)C3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O3/c1-15-6-7-19(20(10-15)23(24)25)21-12-17-4-3-5-18(11-17)14-22-8-9-26-16(2)13-22/h3-7,10-11,16,21H,8-9,12-14H2,1-2H3
InChIKeyCBIMJSOWYAFZTJ-UHFFFAOYSA-N
XLogP3.74
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
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

N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 47982185
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393721
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 47982157
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 47900135
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 62439094
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900889
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
2-amino-2-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119864244
4,4-dimethyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pent-2-enamide
CID 72689925
1-cyclopentyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]methanesulfonamide
CID 127491738

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline?
The IUPAC name of 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline (CID 133389364) is 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline?
The canonical SMILES for 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline is Cc1ccc(NCc2cccc(CN3CCOC(C)C3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline?
The InChIKey is CBIMJSOWYAFZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15-6-7-19(20(10-15)23(24)25)21-12-17-4-3-5-18(11-17)14-22-8-9-26-16(2)13-22/h3-7,10-11,16,21H,8-9,12-14H2,1-2H3.
What are the key properties of 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline?
4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline has a molecular weight of 355.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline is sourced from PubChem (CID 133389364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).