N-butan-2-yl-4,5-dimethoxy-2-nitroaniline

C12H18N2O4 — CID 83008526

IUPACN-butan-2-yl-4,5-dimethoxy-2-nitroaniline
SMILESCCC(C)Nc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-5-8(2)13-9-6-11(17-3)12(18-4)7-10(9)14(15)16/h6-8,13H,5H2,1-4H3
InChIKeyZUIYNFUTZPMYGD-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.82
Rot. Bonds6

About N-butan-2-yl-4,5-dimethoxy-2-nitroaniline

N-butan-2-yl-4,5-dimethoxy-2-nitroaniline (PubChem CID 83008526) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-butan-2-yl-4,5-dimethoxy-2-nitroaniline.

Molecular Properties

Compound NameN-butan-2-yl-4,5-dimethoxy-2-nitroaniline
PubChem CID83008526
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-butan-2-yl-4,5-dimethoxy-2-nitroaniline
SMILESCCC(C)Nc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-5-8(2)13-9-6-11(17-3)12(18-4)7-10(9)14(15)16/h6-8,13H,5H2,1-4H3
InChIKeyZUIYNFUTZPMYGD-UHFFFAOYSA-N
XLogP2.82
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
CID 83008002
4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
CID 103578140
3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
CID 83005286
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
CID 83005503
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 83005687
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4,5-dimethoxy-2-nitroaniline?
The IUPAC name of N-butan-2-yl-4,5-dimethoxy-2-nitroaniline (CID 83008526) is N-butan-2-yl-4,5-dimethoxy-2-nitroaniline.
What is the SMILES notation for N-butan-2-yl-4,5-dimethoxy-2-nitroaniline?
The canonical SMILES for N-butan-2-yl-4,5-dimethoxy-2-nitroaniline is CCC(C)Nc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-4,5-dimethoxy-2-nitroaniline?
The InChIKey is ZUIYNFUTZPMYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-8(2)13-9-6-11(17-3)12(18-4)7-10(9)14(15)16/h6-8,13H,5H2,1-4H3.
What are the key properties of N-butan-2-yl-4,5-dimethoxy-2-nitroaniline?
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline has a molecular weight of 254.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4,5-dimethoxy-2-nitroaniline is sourced from PubChem (CID 83008526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).