N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine

C15H23ClN2S — CID 107132724

IUPACN-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine
SMILESCC(c1ccccc1Cl)N(C)C(CN)C1CCSC1
InChIInChI=1S/C15H23ClN2S/c1-11(13-5-3-4-6-14(13)16)18(2)15(9-17)12-7-8-19-10-12/h3-6,11-12,15H,7-10,17H2,1-2H3
InChIKeyNZZBUKCJIJYBER-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.41
Rot. Bonds5

About N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine

N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine (PubChem CID 107132724) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine
PubChem CID107132724
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine
SMILESCC(c1ccccc1Cl)N(C)C(CN)C1CCSC1
InChIInChI=1S/C15H23ClN2S/c1-11(13-5-3-4-6-14(13)16)18(2)15(9-17)12-7-8-19-10-12/h3-6,11-12,15H,7-10,17H2,1-2H3
InChIKeyNZZBUKCJIJYBER-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-(3-methylbutan-2-yl)-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132615
2-(2-methylphenyl)-2-(thiolan-3-yl)ethanamine
CID 83822698
N-methyl-1-(thiolan-3-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 107132607
N-methyl-N-(2-pyridin-2-ylethyl)-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132576
N-[1-(2-chlorophenyl)ethyl]-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 55163011
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114487766
N-[(2-chlorophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 61417418
N-(furan-3-ylmethyl)-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132646
2-(2-chloroanilino)-2-(thiolan-3-yl)ethanol
CID 107133371
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132605
N-methyl-N-(2-propan-2-yloxyethyl)-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132836
1-cyclopropyl-N-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]ethane-1,2-diamine
CID 116651242

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine (CID 107132724) is N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine is CC(c1ccccc1Cl)N(C)C(CN)C1CCSC1.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine?
The InChIKey is NZZBUKCJIJYBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-11(13-5-3-4-6-14(13)16)18(2)15(9-17)12-7-8-19-10-12/h3-6,11-12,15H,7-10,17H2,1-2H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine?
N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine has a molecular weight of 298.88 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-N-methyl-1-(thiolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 107132724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).