N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine

C18H23ClN2S — CID 135207667

IUPACN-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine
SMILESCCSCCN(Cc1ccccc1)Cc1cccc(CCl)n1
InChIInChI=1S/C18H23ClN2S/c1-2-22-12-11-21(14-16-7-4-3-5-8-16)15-18-10-6-9-17(13-19)20-18/h3-10H,2,11-15H2,1H3
InChIKeyAVPIRXTUWKJBLB-UHFFFAOYSA-N
MW334.92 g/mol
LogP4.58
Rot. Bonds9

About N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine

N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine (PubChem CID 135207667) has the molecular formula C18H23ClN2S and a molecular weight of 334.92 g/mol. Its IUPAC name is N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine
PubChem CID135207667
Molecular FormulaC18H23ClN2S
Molecular Weight334.92 g/mol
Exact Mass334.13
IUPAC NameN-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine
SMILESCCSCCN(Cc1ccccc1)Cc1cccc(CCl)n1
InChIInChI=1S/C18H23ClN2S/c1-2-22-12-11-21(14-16-7-4-3-5-8-16)15-18-10-6-9-17(13-19)20-18/h3-10H,2,11-15H2,1H3
InChIKeyAVPIRXTUWKJBLB-UHFFFAOYSA-N
XLogP4.58
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.92
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibenzyl-N,N'-bis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 102375752
N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 102022894
N,N-dibenzylpropan-1-amine
CID 10840212
4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102049736
N-benzyl-N-(2-ethylsulfanylethyl)methanesulfonamide
CID 75448253
2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-N-methylaniline
CID 71033806
6-[[benzyl(ethyl)amino]methyl]-N-propylpyridin-2-amine
CID 79233870
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine
CID 43320380
1-phenyl-N,N-bis(quinolin-2-ylmethyl)methanamine
CID 86023570
N-[6-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2,2-dimethylpropanamide;lead(2+);dinitrate
CID 139140239
N-[[6-[6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 91221880

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine?
The IUPAC name of N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine (CID 135207667) is N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine.
What is the SMILES notation for N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine?
The canonical SMILES for N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine is CCSCCN(Cc1ccccc1)Cc1cccc(CCl)n1.
What is the InChIKey of N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine?
The InChIKey is AVPIRXTUWKJBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2S/c1-2-22-12-11-21(14-16-7-4-3-5-8-16)15-18-10-6-9-17(13-19)20-18/h3-10H,2,11-15H2,1H3.
What are the key properties of N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine?
N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine has a molecular weight of 334.92 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-2-ethylsulfanylethanamine is sourced from PubChem (CID 135207667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).