N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine

C12H20N2S — CID 102881076

IUPACN-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cncc(C)c1
InChIInChI=1S/C12H20N2S/c1-11-7-12(10-14-8-11)9-13-5-3-4-6-15-2/h7-8,10,13H,3-6,9H2,1-2H3
InChIKeyMNTZKJMKQIDTIA-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.62
Rot. Bonds7

About N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 102881076) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID102881076
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cncc(C)c1
InChIInChI=1S/C12H20N2S/c1-11-7-12(10-14-8-11)9-13-5-3-4-6-15-2/h7-8,10,13H,3-6,9H2,1-2H3
InChIKeyMNTZKJMKQIDTIA-UHFFFAOYSA-N
XLogP2.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(5-methyl-3-pyridinyl)methyl]ethane-1,2-diamine
CID 21271666
4,4,4-trifluoro-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine
CID 102880995
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
N-[(5-methyl-3-pyridinyl)methyl]-3-propoxypropan-1-amine
CID 102881006
N-[(5-methyl-3-pyridinyl)methyl]-3-phenoxypropan-1-amine
CID 102880836
2-ethoxy-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102880746
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
3-methylsulfanyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 28671888
2-methyl-1-[(5-methyl-3-pyridinyl)methylamino]-3-methylsulfanylpropan-2-ol
CID 106247335
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
1-[(5-methyl-3-pyridinyl)methylamino]pentan-3-ol
CID 102881090
N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115683712

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine (CID 102881076) is N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1cncc(C)c1.
What is the InChIKey of N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is MNTZKJMKQIDTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-11-7-12(10-14-8-11)9-13-5-3-4-6-15-2/h7-8,10,13H,3-6,9H2,1-2H3.
What are the key properties of N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 224.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 102881076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).