4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol

C12H18N2O3S — CID 97159922

IUPAC4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol
SMILESCSC[C@@H](C)N(C)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-9(8-18-3)13(2)7-10-4-5-12(15)11(6-10)14(16)17/h4-6,9,15H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyZOJFUCIVXKPUOR-SECBINFHSA-N
MW270.35 g/mol
LogP2.48
Rot. Bonds6

About 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol

4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol (PubChem CID 97159922) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol
PubChem CID97159922
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol
SMILESCSC[C@@H](C)N(C)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-9(8-18-3)13(2)7-10-4-5-12(15)11(6-10)14(16)17/h4-6,9,15H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyZOJFUCIVXKPUOR-SECBINFHSA-N
XLogP2.48
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]-2-nitro-N-propylaniline
CID 115987348
2-amino-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenol
CID 112657650
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
2-nitro-4-octadecylphenol
CID 19847264
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
CID 62182775
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 112663861
N-[4-[[methyl-[(2S)-1-methylsulfanylpropan-2-yl]amino]methyl]phenyl]acetamide
CID 97159915
(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 115557815
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol?
The IUPAC name of 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol (CID 97159922) is 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol.
What is the SMILES notation for 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol?
The canonical SMILES for 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol is CSC[C@@H](C)N(C)Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol?
The InChIKey is ZOJFUCIVXKPUOR-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(8-18-3)13(2)7-10-4-5-12(15)11(6-10)14(16)17/h4-6,9,15H,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol?
4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol has a molecular weight of 270.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol is sourced from PubChem (CID 97159922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).