4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline

C13H20N2O2S — CID 62188275

IUPAC4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline
SMILESCCCNc1ccc([N+](=O)[O-])cc1CSC(C)C
InChIInChI=1S/C13H20N2O2S/c1-4-7-14-13-6-5-12(15(16)17)8-11(13)9-18-10(2)3/h5-6,8,10,14H,4,7,9H2,1-3H3
InChIKeyOWTBOPBBQRICSL-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.06
Rot. Bonds7

About 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline

4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline (PubChem CID 62188275) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline.

Molecular Properties

Compound Name4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline
PubChem CID62188275
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline
SMILESCCCNc1ccc([N+](=O)[O-])cc1CSC(C)C
InChIInChI=1S/C13H20N2O2S/c1-4-7-14-13-6-5-12(15(16)17)8-11(13)9-18-10(2)3/h5-6,8,10,14H,4,7,9H2,1-3H3
InChIKeyOWTBOPBBQRICSL-UHFFFAOYSA-N
XLogP4.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.06
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

2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol
CID 62190026
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
2-(cyclopropylmethoxymethyl)-4-nitro-N-propylaniline
CID 62194303
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline
CID 62209721
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459
N-methyl-5-nitro-N-propan-2-yl-2-(propylamino)benzamide
CID 62166351
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline?
The IUPAC name of 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline (CID 62188275) is 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline.
What is the SMILES notation for 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline?
The canonical SMILES for 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline is CCCNc1ccc([N+](=O)[O-])cc1CSC(C)C.
What is the InChIKey of 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline?
The InChIKey is OWTBOPBBQRICSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-7-14-13-6-5-12(15(16)17)8-11(13)9-18-10(2)3/h5-6,8,10,14H,4,7,9H2,1-3H3.
What are the key properties of 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline?
4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline has a molecular weight of 268.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline is sourced from PubChem (CID 62188275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).