N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline

C21H27N3O3 — CID 2890045

IUPACN-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
SMILESCC(C)(C)c1ccc(CNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)17-6-4-16(5-7-17)15-22-19-14-18(8-9-20(19)24(25)26)23-10-12-27-13-11-23/h4-9,14,22H,10-13,15H2,1-3H3
InChIKeyREMVFZOWTBRQEF-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.34
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline

N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline (PubChem CID 2890045) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
PubChem CID2890045
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
SMILESCC(C)(C)c1ccc(CNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)17-6-4-16(5-7-17)15-22-19-14-18(8-9-20(19)24(25)26)23-10-12-27-13-11-23/h4-9,14,22H,10-13,15H2,1-3H3
InChIKeyREMVFZOWTBRQEF-UHFFFAOYSA-N
XLogP4.34
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline (CID 2890045) is N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline is CC(C)(C)c1ccc(CNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline?
The InChIKey is REMVFZOWTBRQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)17-6-4-16(5-7-17)15-22-19-14-18(8-9-20(19)24(25)26)23-10-12-27-13-11-23/h4-9,14,22H,10-13,15H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline?
N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline has a molecular weight of 369.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-morpholin-4-yl-2-nitroaniline is sourced from PubChem (CID 2890045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).