1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine

C13H22ClN3S — CID 63206934

IUPAC1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
SMILESCN(CCN1CCCC1)C(CN)c1ccc(Cl)s1
InChIInChI=1S/C13H22ClN3S/c1-16(8-9-17-6-2-3-7-17)11(10-15)12-4-5-13(14)18-12/h4-5,11H,2-3,6-10,15H2,1H3
InChIKeySNNXEFNLVRCSOW-UHFFFAOYSA-N
MW287.86 g/mol
LogP2.43
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine

1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine (PubChem CID 63206934) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
PubChem CID63206934
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
SMILESCN(CCN1CCCC1)C(CN)c1ccc(Cl)s1
InChIInChI=1S/C13H22ClN3S/c1-16(8-9-17-6-2-3-7-17)11(10-15)12-4-5-13(14)18-12/h4-5,11H,2-3,6-10,15H2,1H3
InChIKeySNNXEFNLVRCSOW-UHFFFAOYSA-N
XLogP2.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63206890
1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79849962
1-(5-chlorothiophen-2-yl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 54983977
1-(2,5-dimethylthiophen-3-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63206721
1-(5-chlorothiophen-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 43329248
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 114453406
1-(3,5-difluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 106528656
1-(2-bromophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 55161280
1-(2-ethylphenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63206559
1-(5-chlorothiophen-2-yl)-2-piperidin-1-ylethanamine
CID 82294536
1-(5-chlorothiophen-2-yl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 54945275
N-methyl-1-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63207068

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine (CID 63206934) is 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine is CN(CCN1CCCC1)C(CN)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
The InChIKey is SNNXEFNLVRCSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-16(8-9-17-6-2-3-7-17)11(10-15)12-4-5-13(14)18-12/h4-5,11H,2-3,6-10,15H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine?
1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine has a molecular weight of 287.86 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 63206934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).