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

C12H18N2O2S — CID 63967034

IUPAC2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
SMILESCSCC(C)CNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H18N2O2S/c1-9(8-17-3)7-13-11-5-4-6-12(10(11)2)14(15)16/h4-6,9,13H,7-8H2,1-3H3
InChIKeyPXEKQBHLQJNPPX-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.31
Rot. Bonds6

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

2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline (PubChem CID 63967034) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
PubChem CID63967034
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
SMILESCSCC(C)CNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H18N2O2S/c1-9(8-17-3)7-13-11-5-4-6-12(10(11)2)14(15)16/h4-6,9,13H,7-8H2,1-3H3
InChIKeyPXEKQBHLQJNPPX-UHFFFAOYSA-N
XLogP3.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 113282245
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline?
The IUPAC name of 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline (CID 63967034) is 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline?
The canonical SMILES for 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline is CSCC(C)CNc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline?
The InChIKey is PXEKQBHLQJNPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(8-17-3)7-13-11-5-4-6-12(10(11)2)14(15)16/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline?
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline has a molecular weight of 254.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline is sourced from PubChem (CID 63967034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).