N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine

C14H17N3O2S — CID 79173859

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(C(C)Nc2cc(C)c([N+](=O)[O-])cn2)c(C)s1
InChIInChI=1S/C14H17N3O2S/c1-8-5-14(15-7-13(8)17(18)19)16-10(3)12-6-9(2)20-11(12)4/h5-7,10H,1-4H3,(H,15,16)
InChIKeyHYYKZXUHFCWZAW-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.15
Rot. Bonds4

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 79173859) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID79173859
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(C(C)Nc2cc(C)c([N+](=O)[O-])cn2)c(C)s1
InChIInChI=1S/C14H17N3O2S/c1-8-5-14(15-7-13(8)17(18)19)16-10(3)12-6-9(2)20-11(12)4/h5-7,10H,1-4H3,(H,15,16)
InChIKeyHYYKZXUHFCWZAW-UHFFFAOYSA-N
XLogP4.15
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.15
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

N,3-dimethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butanamide
CID 133388185
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
CID 62531621
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
CID 63541187
N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 133329346
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
CID 43733090
6-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine
CID 54965289
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-ethoxypyrimidin-4-amine
CID 66328796
4-methyl-5-nitro-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyridin-2-amine
CID 133329713
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
N-[1-(2-chlorophenyl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83268375

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine (CID 79173859) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(C(C)Nc2cc(C)c([N+](=O)[O-])cn2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is HYYKZXUHFCWZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-5-14(15-7-13(8)17(18)19)16-10(3)12-6-9(2)20-11(12)4/h5-7,10H,1-4H3,(H,15,16).
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 291.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 79173859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).