2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol

C13H21N3O3S — CID 111437052

IUPAC2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol
SMILESCNc1ccc(CNCC(C)(O)CSC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3S/c1-13(17,9-20-3)8-15-7-10-4-5-11(14-2)12(6-10)16(18)19/h4-6,14-15,17H,7-9H2,1-3H3
InChIKeyYGOKWWUEADGZDG-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.84
Rot. Bonds8

About 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol

2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol (PubChem CID 111437052) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol
PubChem CID111437052
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol
SMILESCNc1ccc(CNCC(C)(O)CSC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3S/c1-13(17,9-20-3)8-15-7-10-4-5-11(14-2)12(6-10)16(18)19/h4-6,14-15,17H,7-9H2,1-3H3
InChIKeyYGOKWWUEADGZDG-UHFFFAOYSA-N
XLogP1.84
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2,4-dimethyl-1-[(4-methyl-3-nitrophenyl)methylamino]pentan-2-ol
CID 66179326
1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437026
(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
CID 96528599
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol
CID 111579093
(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
CID 95567452
2-methyl-1-[(6-methyl-3-pyridinyl)methylamino]-3-methylsulfanylpropan-2-ol
CID 104755765
2-methyl-1-methylsulfanyl-3-[(4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 103682969
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
4-(methylamino)-3-nitrophenol
CID 22832045
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486247

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol?
The IUPAC name of 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol (CID 111437052) is 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol is CNc1ccc(CNCC(C)(O)CSC)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol?
The InChIKey is YGOKWWUEADGZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-13(17,9-20-3)8-15-7-10-4-5-11(14-2)12(6-10)16(18)19/h4-6,14-15,17H,7-9H2,1-3H3.
What are the key properties of 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol?
2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol has a molecular weight of 299.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 111437052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).