1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

C15H24N2O2S — CID 43296464

IUPAC1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)C2CCSC2)c(OC)c1
InChIInChI=1S/C15H24N2O2S/c1-17(11-6-7-20-10-11)14(9-16)13-5-4-12(18-2)8-15(13)19-3/h4-5,8,11,14H,6-7,9-10,16H2,1-3H3
InChIKeyKSQWXQBBWJEQBY-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.14
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (PubChem CID 43296464) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
PubChem CID43296464
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)C2CCSC2)c(OC)c1
InChIInChI=1S/C15H24N2O2S/c1-17(11-6-7-20-10-11)14(9-16)13-5-4-12(18-2)8-15(13)19-3/h4-5,8,11,14H,6-7,9-10,16H2,1-3H3
InChIKeyKSQWXQBBWJEQBY-UHFFFAOYSA-N
XLogP2.14
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-4-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114064022
1-(2-bromo-5-methoxyphenyl)-N-cyclopropyl-N-methylethane-1,2-diamine
CID 114077687
1-(2,5-dimethylthiophen-3-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 54977279
1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 79982911
(1R)-1-(2,4-dimethoxyphenyl)-N,N-diethylethane-1,2-diamine
CID 93489442
(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol
CID 105096043
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114487766
1-(2,4-dimethoxyphenyl)-N,N-dimethylpropane-1,3-diamine
CID 112508474
N-[1-(2,4-dimethoxyphenyl)ethyl]thiolan-3-amine
CID 43674270
N-(cyclopropylmethyl)-1-(2,5-dimethoxyphenyl)-N-methylethane-1,2-diamine
CID 54884298
1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 83089582
1-(3-bromofuran-2-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 106885592

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (CID 43296464) is 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is COc1ccc(C(CN)N(C)C2CCSC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The InChIKey is KSQWXQBBWJEQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-17(11-6-7-20-10-11)14(9-16)13-5-4-12(18-2)8-15(13)19-3/h4-5,8,11,14H,6-7,9-10,16H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine has a molecular weight of 296.44 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 43296464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).