N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine

C16H19N3O2S — CID 133329346

IUPACN-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCCSc1ccc(C(C)Nc2cc(C)c([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H19N3O2S/c1-4-22-14-7-5-13(6-8-14)12(3)18-16-9-11(2)15(10-17-16)19(20)21/h5-10,12H,4H2,1-3H3,(H,17,18)
InChIKeyUNVCZLQHNBXIEI-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.58
Rot. Bonds6

About N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine

N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133329346) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133329346
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCCSc1ccc(C(C)Nc2cc(C)c([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H19N3O2S/c1-4-22-14-7-5-13(6-8-14)12(3)18-16-9-11(2)15(10-17-16)19(20)21/h5-10,12H,4H2,1-3H3,(H,17,18)
InChIKeyUNVCZLQHNBXIEI-UHFFFAOYSA-N
XLogP4.58
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.58
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

4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79173859
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
2-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)-2-N-(1-phenylethyl)propane-1,2-diamine
CID 133329292
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
N,3-dimethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butanamide
CID 133388185
1-N,1-N,4-trimethyl-2-N-(4-methyl-5-nitro-2-pyridinyl)pentane-1,2-diamine
CID 79173449
N-(1-cyclopropylbutan-2-yl)-4-methyl-5-nitropyridin-2-amine
CID 79175938
4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133365275
4-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyridin-2-amine
CID 79176131
4-methyl-5-nitro-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyridin-2-amine
CID 133329713

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine (CID 133329346) is N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine is CCSc1ccc(C(C)Nc2cc(C)c([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is UNVCZLQHNBXIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-4-22-14-7-5-13(6-8-14)12(3)18-16-9-11(2)15(10-17-16)19(20)21/h5-10,12H,4H2,1-3H3,(H,17,18).
What are the key properties of N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine?
N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 317.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133329346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).