N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine

C15H19N3O2S — CID 106010877

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
SMILESCCc1ccc(CNCc2ncc(C)c([N+](=O)[O-])c2C)s1
InChIInChI=1S/C15H19N3O2S/c1-4-12-5-6-13(21-12)8-16-9-14-11(3)15(18(19)20)10(2)7-17-14/h5-7,16H,4,8-9H2,1-3H3
InChIKeyPQXJSKVVYXAUSU-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.52
Rot. Bonds6

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine (PubChem CID 106010877) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
PubChem CID106010877
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
SMILESCCc1ccc(CNCc2ncc(C)c([N+](=O)[O-])c2C)s1
InChIInChI=1S/C15H19N3O2S/c1-4-12-5-6-13(21-12)8-16-9-14-11(3)15(18(19)20)10(2)7-17-14/h5-7,16H,4,8-9H2,1-3H3
InChIKeyPQXJSKVVYXAUSU-UHFFFAOYSA-N
XLogP3.52
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.52
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-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 103185569
2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]ethanamine
CID 106046325
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 103185557
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 103185555
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
CID 103185912
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
CID 103185873

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine (CID 106010877) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine is CCc1ccc(CNCc2ncc(C)c([N+](=O)[O-])c2C)s1.
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine?
The InChIKey is PQXJSKVVYXAUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-12-5-6-13(21-12)8-16-9-14-11(3)15(18(19)20)10(2)7-17-14/h5-7,16H,4,8-9H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine has a molecular weight of 305.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine is sourced from PubChem (CID 106010877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).