4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline

C13H19N3O5 — CID 83004079

IUPAC4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline
SMILESCOc1cc(NCC2CNCCO2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-19-12-5-10(11(16(17)18)6-13(12)20-2)15-8-9-7-14-3-4-21-9/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeyZICVYXCOYDDWBD-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.01
Rot. Bonds6

About 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline

4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline (PubChem CID 83004079) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline
PubChem CID83004079
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline
SMILESCOc1cc(NCC2CNCCO2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-19-12-5-10(11(16(17)18)6-13(12)20-2)15-8-9-7-14-3-4-21-9/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKeyZICVYXCOYDDWBD-UHFFFAOYSA-N
XLogP1.01
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2,5-dimethoxy-4-methyl-N-(morpholin-2-ylmethyl)aniline
CID 115237476
3-(morpholin-2-ylmethylamino)-4-nitrobenzamide
CID 82995436
N-(morpholin-2-ylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749975
4-methyl-N-(morpholin-2-ylmethyl)-5-nitropyridin-2-amine
CID 115324081
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269730
2-[(4-methoxy-3-nitrophenyl)methoxymethyl]morpholine
CID 114468404
methanesulfonamide;[4-(morpholin-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 174952672
N-(morpholin-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115324182
N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
CID 83004062
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline?
The IUPAC name of 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline (CID 83004079) is 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline.
What is the SMILES notation for 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline?
The canonical SMILES for 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline is COc1cc(NCC2CNCCO2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline?
The InChIKey is ZICVYXCOYDDWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-19-12-5-10(11(16(17)18)6-13(12)20-2)15-8-9-7-14-3-4-21-9/h5-6,9,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline?
4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline has a molecular weight of 297.31 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 83004079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).