N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine

C16H18ClNS — CID 55238285

IUPACN-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1SCc1ccccc1
InChIInChI=1S/C16H18ClNS/c1-2-18-11-14-15(17)9-6-10-16(14)19-12-13-7-4-3-5-8-13/h3-10,18H,2,11-12H2,1H3
InChIKeyCFAVRFSVLAFSFR-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.74
Rot. Bonds6

About N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine

N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine (PubChem CID 55238285) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine
PubChem CID55238285
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC NameN-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1SCc1ccccc1
InChIInChI=1S/C16H18ClNS/c1-2-18-11-14-15(17)9-6-10-16(14)19-12-13-7-4-3-5-8-13/h3-10,18H,2,11-12H2,1H3
InChIKeyCFAVRFSVLAFSFR-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579
2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylethanol
CID 63808921
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
methyl 2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylacetate
CID 63807317
N-[[2-chloro-6-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807908
N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809010
N-benzyl-3-chloro-N-ethyl-2-(ethylaminomethyl)aniline
CID 43281523
N-[[2-chloro-6-(2-methylfuran-3-yl)sulfanylphenyl]methyl]ethanamine
CID 107783297
N-[[2-chloro-6-(2-chlorophenoxy)phenyl]methyl]ethanamine
CID 43282972
1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine
CID 114070256
1-(2-butylsulfanyl-6-chlorophenyl)-N-methylmethanamine
CID 63809779
N-[(2-chloro-6-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806578

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine (CID 55238285) is N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine is CCNCc1c(Cl)cccc1SCc1ccccc1.
What is the InChIKey of N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine?
The InChIKey is CFAVRFSVLAFSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-2-18-11-14-15(17)9-6-10-16(14)19-12-13-7-4-3-5-8-13/h3-10,18H,2,11-12H2,1H3.
What are the key properties of N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine?
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine has a molecular weight of 291.85 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine is sourced from PubChem (CID 55238285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).