N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride

C18H23Cl2NS — CID 24835719

IUPACN-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride
SMILESCc1ccccc1SCCN(CCCl)Cc1ccccc1.Cl
InChIInChI=1S/C18H22ClNS.ClH/c1-16-7-5-6-10-18(16)21-14-13-20(12-11-19)15-17-8-3-2-4-9-17;/h2-10H,11-15H2,1H3;1H
InChIKeyDLVZGOJKRYMILL-UHFFFAOYSA-N
MW356.36 g/mol
LogP5.25
Rot. Bonds8

About N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride

N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride (PubChem CID 24835719) has the molecular formula C18H23Cl2NS and a molecular weight of 356.36 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride
PubChem CID24835719
Molecular FormulaC18H23Cl2NS
Molecular Weight356.36 g/mol
Exact Mass355.09
IUPAC NameN-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride
SMILESCc1ccccc1SCCN(CCCl)Cc1ccccc1.Cl
InChIInChI=1S/C18H22ClNS.ClH/c1-16-7-5-6-10-18(16)21-14-13-20(12-11-19)15-17-8-3-2-4-9-17;/h2-10H,11-15H2,1H3;1H
InChIKeyDLVZGOJKRYMILL-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.36
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
1-methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 63388974
1-(3-bromopropylsulfanyl)-2-methylbenzene
CID 60891790
N-benzyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 56610274
1-methyl-2-[2-(4-methylphenyl)ethylsulfanyl]benzene
CID 162413618
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275
N-benzyl-2-(2-methylphenyl)sulfanylethanamine
CID 55091993
N-methyl-N-[2-(2-methylphenyl)sulfanylethyl]butan-1-amine
CID 97355678

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride (CID 24835719) is N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride is Cc1ccccc1SCCN(CCCl)Cc1ccccc1.Cl.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride?
The InChIKey is DLVZGOJKRYMILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS.ClH/c1-16-7-5-6-10-18(16)21-14-13-20(12-11-19)15-17-8-3-2-4-9-17;/h2-10H,11-15H2,1H3;1H.
What are the key properties of N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride?
N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride has a molecular weight of 356.36 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 24835719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).