N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine

C11H17N3O2S — CID 95968534

IUPACN-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine
SMILESCCSC[C@@H](C)N(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H17N3O2S/c1-4-17-8-9(2)13(3)11-6-5-10(7-12-11)14(15)16/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1
InChIKeySWPUDCKOIVPGOF-SECBINFHSA-N
MW255.34 g/mol
LogP2.57
Rot. Bonds6

About N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine

N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine (PubChem CID 95968534) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine
PubChem CID95968534
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC NameN-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine
SMILESCCSC[C@@H](C)N(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H17N3O2S/c1-4-17-8-9(2)13(3)11-6-5-10(7-12-11)14(15)16/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1
InChIKeySWPUDCKOIVPGOF-SECBINFHSA-N
XLogP2.57
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
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

N-methyl-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 133356717
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877
2-[ethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 55124080
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82310195
(2R)-1-(5-nitro-2-pyridinyl)propan-2-amine
CID 95028659
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
2-(2-chloropropyl)-5-nitropyridine
CID 63205077
N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine
CID 18335019
2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
CID 82309780
N-(3-ethyl-3-methylpentyl)-5-nitro-N-pentan-2-ylpyridin-2-amine
CID 71107153
N-(3,3-dimethylbutyl)-5-nitro-N-propylpyridin-2-amine
CID 20870569

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine (CID 95968534) is N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine is CCSC[C@@H](C)N(C)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine?
The InChIKey is SWPUDCKOIVPGOF-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-4-17-8-9(2)13(3)11-6-5-10(7-12-11)14(15)16/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1.
What are the key properties of N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine?
N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine has a molecular weight of 255.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 95968534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).