N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline

C18H20N2O4 — CID 51110837

IUPACN-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
SMILESCCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccc1C
InChIInChI=1S/C18H20N2O4/c1-3-19(17-7-5-4-6-13(17)2)10-14-8-16(20(21)22)9-15-11-23-12-24-18(14)15/h4-9H,3,10-12H2,1-2H3
InChIKeyMNRVIVICYUQVHI-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.80
Rot. Bonds5

About N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline

N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline (PubChem CID 51110837) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline.

Molecular Properties

Compound NameN-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
PubChem CID51110837
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
SMILESCCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccc1C
InChIInChI=1S/C18H20N2O4/c1-3-19(17-7-5-4-6-13(17)2)10-14-8-16(20(21)22)9-15-11-23-12-24-18(14)15/h4-9H,3,10-12H2,1-2H3
InChIKeyMNRVIVICYUQVHI-UHFFFAOYSA-N
XLogP3.80
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.80
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

2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone
CID 86906152
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
CID 24534511
(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 36676091
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 32537700
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline?
The IUPAC name of N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline (CID 51110837) is N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline.
What is the SMILES notation for N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline?
The canonical SMILES for N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline is CCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccc1C.
What is the InChIKey of N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline?
The InChIKey is MNRVIVICYUQVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-19(17-7-5-4-6-13(17)2)10-14-8-16(20(21)22)9-15-11-23-12-24-18(14)15/h4-9H,3,10-12H2,1-2H3.
What are the key properties of N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline?
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline has a molecular weight of 328.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline is sourced from PubChem (CID 51110837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).