2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline

C22H30N4O8 — CID 159090492

IUPAC2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline
SMILESCOc1ccc(N)c(NCC2OCCO2)c1.COc1ccc([N+](=O)[O-])c(NCC2OCCO2)c1
InChIInChI=1S/C11H14N2O5.C11H16N2O3/c1-16-8-2-3-10(13(14)15)9(6-8)12-7-11-17-4-5-18-11;1-14-8-2-3-9(12)10(6-8)13-7-11-15-4-5-16-11/h2-3,6,11-12H,4-5,7H2,1H3;2-3,6,11,13H,4-5,7,12H2,1H3
InChIKeyKBZRDMDYUPZOMQ-UHFFFAOYSA-N
MW478.50 g/mol
LogP2.45
Rot. Bonds9

About 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline

2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline (PubChem CID 159090492) has the molecular formula C22H30N4O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline.

Molecular Properties

Compound Name2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline
PubChem CID159090492
Molecular FormulaC22H30N4O8
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline
SMILESCOc1ccc(N)c(NCC2OCCO2)c1.COc1ccc([N+](=O)[O-])c(NCC2OCCO2)c1
InChIInChI=1S/C11H14N2O5.C11H16N2O3/c1-16-8-2-3-10(13(14)15)9(6-8)12-7-11-17-4-5-18-11;1-14-8-2-3-9(12)10(6-8)13-7-11-15-4-5-16-11/h2-3,6,11-12H,4-5,7H2,1H3;2-3,6,11,13H,4-5,7,12H2,1H3
InChIKeyKBZRDMDYUPZOMQ-UHFFFAOYSA-N
XLogP2.45
TPSA148.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
CID 113414919
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114630159
N-(5-methoxy-2-nitrophenyl)oxolan-3-amine
CID 80714205
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline?
The IUPAC name of 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline (CID 159090492) is 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline.
What is the SMILES notation for 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline?
The canonical SMILES for 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline is COc1ccc(N)c(NCC2OCCO2)c1.COc1ccc([N+](=O)[O-])c(NCC2OCCO2)c1.
What is the InChIKey of 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline?
The InChIKey is KBZRDMDYUPZOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5.C11H16N2O3/c1-16-8-2-3-10(13(14)15)9(6-8)12-7-11-17-4-5-18-11;1-14-8-2-3-9(12)10(6-8)13-7-11-15-4-5-16-11/h2-3,6,11-12H,4-5,7H2,1H3;2-3,6,11,13H,4-5,7,12H2,1H3.
What are the key properties of 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline?
2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline has a molecular weight of 478.50 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-dioxolan-2-ylmethyl)-4-methoxybenzene-1,2-diamine;N-(1,3-dioxolan-2-ylmethyl)-5-methoxy-2-nitroaniline is sourced from PubChem (CID 159090492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).