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

C15H22N2O4 — CID 155444955

IUPACN-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline
SMILESCC(CNc1ccccc1[N+](=O)[O-])CC1COC(C)(C)O1
InChIInChI=1S/C15H22N2O4/c1-11(8-12-10-20-15(2,3)21-12)9-16-13-6-4-5-7-14(13)17(18)19/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyFWAFJKWDIUAELB-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.18
Rot. Bonds6

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

N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline (PubChem CID 155444955) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline
PubChem CID155444955
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline
SMILESCC(CNc1ccccc1[N+](=O)[O-])CC1COC(C)(C)O1
InChIInChI=1S/C15H22N2O4/c1-11(8-12-10-20-15(2,3)21-12)9-16-13-6-4-5-7-14(13)17(18)19/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyFWAFJKWDIUAELB-UHFFFAOYSA-N
XLogP3.18
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.18
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

N-(2-methylbutyl)-2-nitroaniline
CID 43718114
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
CID 107389634
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline
CID 107389712
5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
CID 163211561
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 103989902
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline?
The IUPAC name of N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline (CID 155444955) is N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline.
What is the SMILES notation for N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline?
The canonical SMILES for N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline is CC(CNc1ccccc1[N+](=O)[O-])CC1COC(C)(C)O1.
What is the InChIKey of N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline?
The InChIKey is FWAFJKWDIUAELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(8-12-10-20-15(2,3)21-12)9-16-13-6-4-5-7-14(13)17(18)19/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline?
N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline has a molecular weight of 294.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropyl]-2-nitroaniline is sourced from PubChem (CID 155444955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).