N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine

C12H18Cl2N2S — CID 106993912

IUPACN-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C12H18Cl2N2S/c1-4-10(8-17-3)16(2)7-9-5-6-11(13)15-12(9)14/h5-6,10H,4,7-8H2,1-3H3
InChIKeyNWHOMQMRODUPEI-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.96
Rot. Bonds6

About N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine

N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 106993912) has the molecular formula C12H18Cl2N2S and a molecular weight of 293.26 g/mol. Its IUPAC name is N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID106993912
Molecular FormulaC12H18Cl2N2S
Molecular Weight293.26 g/mol
Exact Mass292.06
IUPAC NameN-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C12H18Cl2N2S/c1-4-10(8-17-3)16(2)7-9-5-6-11(13)15-12(9)14/h5-6,10H,4,7-8H2,1-3H3
InChIKeyNWHOMQMRODUPEI-UHFFFAOYSA-N
XLogP3.96
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dichloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 106993926
2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol
CID 106993642
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 106993658
6-chloro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pyridine-2,3-diamine
CID 112656901
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-ethylpropan-2-amine
CID 106993484
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methylpropan-1-amine
CID 106993491
N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112658823
N-[(2,6-dichloro-3-pyridinyl)methyl]-2,2-difluoro-N-methylethanamine
CID 106993934
N-[[2-(2-aminoethyl)phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112661017
N-methyl-3-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]quinolin-2-amine
CID 115987340
N-[(6-chloro-2-pyridinyl)methyl]-N-methylpentan-3-amine
CID 79240734
2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112661035

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine (CID 106993912) is N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)Cc1ccc(Cl)nc1Cl.
What is the InChIKey of N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is NWHOMQMRODUPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2S/c1-4-10(8-17-3)16(2)7-9-5-6-11(13)15-12(9)14/h5-6,10H,4,7-8H2,1-3H3.
What are the key properties of N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 293.26 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 106993912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).