N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine

C13H23N3S — CID 114137158

IUPACN-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine
SMILESCCc1ccc(CNCCN2CCNCC2)s1
InChIInChI=1S/C13H23N3S/c1-2-12-3-4-13(17-12)11-15-7-10-16-8-5-14-6-9-16/h3-4,14-15H,2,5-11H2,1H3
InChIKeyKBMZVCQILLMXHE-UHFFFAOYSA-N
MW253.41 g/mol
LogP1.31
Rot. Bonds6

About N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine

N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine (PubChem CID 114137158) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine
PubChem CID114137158
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine
SMILESCCc1ccc(CNCCN2CCNCC2)s1
InChIInChI=1S/C13H23N3S/c1-2-12-3-4-13(17-12)11-15-7-10-16-8-5-14-6-9-16/h3-4,14-15H,2,5-11H2,1H3
InChIKeyKBMZVCQILLMXHE-UHFFFAOYSA-N
XLogP1.31
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 24704411
N-benzyl-2-piperazin-1-ylethanamine
CID 14900561
N'-[(5-ethylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62142433
N-[(5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654114
2-(4,4-diethylpiperidin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 63503961
N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine
CID 18778415
N-[(5-ethylthiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 114136966
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
N-[(5-ethylthiophen-2-yl)methyl]heptan-1-amine
CID 106009218
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62560429
2-(4-cyclopropylpiperazin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 55089324
N-benzyl-2-(1,4-diazepan-1-yl)ethanamine
CID 62833127

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine (CID 114137158) is N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine is CCc1ccc(CNCCN2CCNCC2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine?
The InChIKey is KBMZVCQILLMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-2-12-3-4-13(17-12)11-15-7-10-16-8-5-14-6-9-16/h3-4,14-15H,2,5-11H2,1H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine?
N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine has a molecular weight of 253.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-2-piperazin-1-ylethanamine is sourced from PubChem (CID 114137158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).