N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine

C12H18ClNS — CID 112829058

IUPACN-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine
SMILESCCN(CCSC)Cc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-3-14(7-8-15-2)10-11-5-4-6-12(13)9-11/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyXXFPSIZQLRVGOV-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.52
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine

N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine (PubChem CID 112829058) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine
PubChem CID112829058
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC NameN-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine
SMILESCCN(CCSC)Cc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-3-14(7-8-15-2)10-11-5-4-6-12(13)9-11/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyXXFPSIZQLRVGOV-UHFFFAOYSA-N
XLogP3.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-ethylethanamine
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N-[(3-chlorophenyl)methyl]-N-ethylprop-2-en-1-amine
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2-bromo-N-(2-bromoethyl)-N-[(3-chlorophenyl)methyl]ethanamine
CID 46934127
N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine
CID 122371469
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
CID 104907715
N-tert-butyl-2-[(3-chlorophenyl)methyl-ethylamino]acetamide
CID 78791266
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CID 156848929

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine (CID 112829058) is N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine is CCN(CCSC)Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine?
The InChIKey is XXFPSIZQLRVGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-3-14(7-8-15-2)10-11-5-4-6-12(13)9-11/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine?
N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine has a molecular weight of 243.80 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine is sourced from PubChem (CID 112829058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).