N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline

C14H18N2O2 — CID 43718375

IUPACN-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
SMILESCc1ccc(NC(C2CC2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O2/c1-9-2-7-12(8-13(9)16(17)18)15-14(10-3-4-10)11-5-6-11/h2,7-8,10-11,14-15H,3-6H2,1H3
InChIKeyYIJKGCFIGSGXFM-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.50
Rot. Bonds5

About N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline

N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline (PubChem CID 43718375) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
PubChem CID43718375
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
SMILESCc1ccc(NC(C2CC2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O2/c1-9-2-7-12(8-13(9)16(17)18)15-14(10-3-4-10)11-5-6-11/h2,7-8,10-11,14-15H,3-6H2,1H3
InChIKeyYIJKGCFIGSGXFM-UHFFFAOYSA-N
XLogP3.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-cyclopentyl-N-(4-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738167
4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62911788
N-(dicyclopropylmethyl)-4-nitroaniline
CID 43425665
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646

Frequently Asked Questions

What is the IUPAC name of N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline?
The IUPAC name of N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline (CID 43718375) is N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline.
What is the SMILES notation for N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline?
The canonical SMILES for N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline is Cc1ccc(NC(C2CC2)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline?
The InChIKey is YIJKGCFIGSGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9-2-7-12(8-13(9)16(17)18)15-14(10-3-4-10)11-5-6-11/h2,7-8,10-11,14-15H,3-6H2,1H3.
What are the key properties of N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline?
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline has a molecular weight of 246.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline is sourced from PubChem (CID 43718375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).