N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline

C13H18N2O4 — CID 107389634

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCC1COC(C)(C)O1
InChIInChI=1S/C13H18N2O4/c1-9-4-5-10(15(16)17)6-12(9)14-7-11-8-18-13(2,3)19-11/h4-6,11,14H,7-8H2,1-3H3
InChIKeyVEIPTGLETXJCDT-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.47
Rot. Bonds4

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline (PubChem CID 107389634) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
PubChem CID107389634
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCC1COC(C)(C)O1
InChIInChI=1S/C13H18N2O4/c1-9-4-5-10(15(16)17)6-12(9)14-7-11-8-18-13(2,3)19-11/h4-6,11,14H,7-8H2,1-3H3
InChIKeyVEIPTGLETXJCDT-UHFFFAOYSA-N
XLogP2.47
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.47
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

2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline
CID 104917974
N-(2-cyclopentylethyl)-2-methyl-5-nitroaniline
CID 63535583
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 114516044
5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile
CID 107389663
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline
CID 107389712
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline (CID 107389634) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCC1COC(C)(C)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline?
The InChIKey is VEIPTGLETXJCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-4-5-10(15(16)17)6-12(9)14-7-11-8-18-13(2,3)19-11/h4-6,11,14H,7-8H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline has a molecular weight of 266.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline is sourced from PubChem (CID 107389634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).