N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine

C14H24ClN3S — CID 63620184

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2ccc(Cl)s2)CC1(C)C
InChIInChI=1S/C14H24ClN3S/c1-14(2)11-18(9-8-17(14)3)7-6-16-10-12-4-5-13(15)19-12/h4-5,16H,6-11H2,1-3H3
InChIKeyBMQGKPYAOOUUPW-UHFFFAOYSA-N
MW301.89 g/mol
LogP2.52
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine (PubChem CID 63620184) has the molecular formula C14H24ClN3S and a molecular weight of 301.89 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
PubChem CID63620184
Molecular FormulaC14H24ClN3S
Molecular Weight301.89 g/mol
Exact Mass301.14
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2ccc(Cl)s2)CC1(C)C
InChIInChI=1S/C14H24ClN3S/c1-14(2)11-18(9-8-17(14)3)7-6-16-10-12-4-5-13(15)19-12/h4-5,16H,6-11H2,1-3H3
InChIKeyBMQGKPYAOOUUPW-UHFFFAOYSA-N
XLogP2.52
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.89
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654114
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanamine
CID 62554401
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4,5-trimethylpiperazin-1-yl)ethanamine
CID 114540403
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 63620344
1-(5-chlorothiophen-2-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724290
N-[(5-chlorothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 28672980
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
CID 62575679
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 62560300
5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one
CID 55087737
N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580132
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine (CID 63620184) is N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2ccc(Cl)s2)CC1(C)C.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The InChIKey is BMQGKPYAOOUUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3S/c1-14(2)11-18(9-8-17(14)3)7-6-16-10-12-4-5-13(15)19-12/h4-5,16H,6-11H2,1-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine has a molecular weight of 301.89 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 63620184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).