2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde

C13H18N2O3S — CID 112661315

IUPAC2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
SMILESCCC(CSC)N(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H18N2O3S/c1-4-11(9-19-3)14(2)13-6-5-12(15(17)18)7-10(13)8-16/h5-8,11H,4,9H2,1-3H3
InChIKeyUGEGOPFDDLXYPX-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.99
Rot. Bonds7

About 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde

2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde (PubChem CID 112661315) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
PubChem CID112661315
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
SMILESCCC(CSC)N(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C13H18N2O3S/c1-4-11(9-19-3)14(2)13-6-5-12(15(17)18)7-10(13)8-16/h5-8,11H,4,9H2,1-3H3
InChIKeyUGEGOPFDDLXYPX-UHFFFAOYSA-N
XLogP2.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
CID 61448850
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
CID 61426633
2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
CID 114234657
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
CID 79309983
4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
CID 114843974
(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 43296135

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde?
The IUPAC name of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde (CID 112661315) is 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde is CCC(CSC)N(C)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde?
The InChIKey is UGEGOPFDDLXYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-11(9-19-3)14(2)13-6-5-12(15(17)18)7-10(13)8-16/h5-8,11H,4,9H2,1-3H3.
What are the key properties of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde?
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde has a molecular weight of 282.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde is sourced from PubChem (CID 112661315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).