N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline

C12H16N2O2 — CID 102605217

IUPACN-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
SMILESCc1cccc(NCCC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2/c1-9-3-2-4-11(12(9)14(15)16)13-8-7-10-5-6-10/h2-4,10,13H,5-8H2,1H3
InChIKeyHSTRCKZYDWJVOU-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.12
Rot. Bonds5

About N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline

N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline (PubChem CID 102605217) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
PubChem CID102605217
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
SMILESCc1cccc(NCCC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2/c1-9-3-2-4-11(12(9)14(15)16)13-8-7-10-5-6-10/h2-4,10,13H,5-8H2,1H3
InChIKeyHSTRCKZYDWJVOU-UHFFFAOYSA-N
XLogP3.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.12
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

N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-2-nitroaniline
CID 102605042
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
N,N,2,2-tetramethyl-N'-(3-methyl-2-nitrophenyl)propane-1,3-diamine
CID 102604986
3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80835933
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline?
The IUPAC name of N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline (CID 102605217) is N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline.
What is the SMILES notation for N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline?
The canonical SMILES for N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline is Cc1cccc(NCCC2CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline?
The InChIKey is HSTRCKZYDWJVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-3-2-4-11(12(9)14(15)16)13-8-7-10-5-6-10/h2-4,10,13H,5-8H2,1H3.
What are the key properties of N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline?
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline has a molecular weight of 220.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline is sourced from PubChem (CID 102605217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).