4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine

C12H23N3OS — CID 62578334

IUPAC4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
SMILESCCOCCCCNCCSc1nccn1C
InChIInChI=1S/C12H23N3OS/c1-3-16-10-5-4-6-13-8-11-17-12-14-7-9-15(12)2/h7,9,13H,3-6,8,10-11H2,1-2H3
InChIKeyZRNPVCKXOGSDAW-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.92
Rot. Bonds10

About 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine

4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine (PubChem CID 62578334) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
PubChem CID62578334
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
SMILESCCOCCCCNCCSc1nccn1C
InChIInChI=1S/C12H23N3OS/c1-3-16-10-5-4-6-13-8-11-17-12-14-7-9-15(12)2/h7,9,13H,3-6,8,10-11H2,1-2H3
InChIKeyZRNPVCKXOGSDAW-UHFFFAOYSA-N
XLogP1.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
CID 60697535
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-ethoxypropan-1-amine
CID 63515498
2-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propan-2-amine
CID 61385863
N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
CID 62577482
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
N-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethyl]-4-ethoxybutan-1-amine
CID 102925949
4-ethoxy-N-(2-thiophen-2-ylsulfanylethyl)butan-1-amine
CID 62578158
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 60697538
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
CID 47166851
4-ethoxy-N-[2-(2-ethoxyethoxy)ethyl]butan-1-amine
CID 62565012

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine?
The IUPAC name of 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine (CID 62578334) is 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine?
The canonical SMILES for 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine is CCOCCCCNCCSc1nccn1C.
What is the InChIKey of 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine?
The InChIKey is ZRNPVCKXOGSDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-3-16-10-5-4-6-13-8-11-17-12-14-7-9-15(12)2/h7,9,13H,3-6,8,10-11H2,1-2H3.
What are the key properties of 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine?
4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine is sourced from PubChem (CID 62578334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).