1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine

C14H27N3S — CID 114707825

IUPAC1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine
SMILESCCSCCC(C)n1cncc1C(N)CC(C)C
InChIInChI=1S/C14H27N3S/c1-5-18-7-6-12(4)17-10-16-9-14(17)13(15)8-11(2)3/h9-13H,5-8,15H2,1-4H3
InChIKeyKHRQTELONIOTAK-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.63
Rot. Bonds8

About 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine

1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine (PubChem CID 114707825) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine
PubChem CID114707825
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine
SMILESCCSCCC(C)n1cncc1C(N)CC(C)C
InChIInChI=1S/C14H27N3S/c1-5-18-7-6-12(4)17-10-16-9-14(17)13(15)8-11(2)3/h9-13H,5-8,15H2,1-4H3
InChIKeyKHRQTELONIOTAK-UHFFFAOYSA-N
XLogP3.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.63
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

3-methyl-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]butan-1-amine
CID 114707577
3-methyl-1-(3-propan-2-ylimidazol-4-yl)butan-1-amine
CID 114703737
(1R)-1-[3-(1-ethylsulfanylpropan-2-yl)imidazol-4-yl]propan-1-amine
CID 104944006
(1R)-1-[3-(4-methylsulfanylbutan-2-yl)imidazol-4-yl]-2-phenylethanamine
CID 104943877
1-[3-(1-ethylsulfanylpropan-2-yl)imidazol-4-yl]-2-methylpropan-1-amine
CID 102969894
(1R)-1-[3-(5-methylhexan-2-yl)imidazol-4-yl]-2-phenylethanamine
CID 104943198
3-methyl-1-[3-(1-morpholin-4-ylpropan-2-yl)imidazol-4-yl]butan-1-amine
CID 114705044
2-amino-2-(3-hexan-2-ylimidazol-4-yl)ethanol
CID 114705562
2-[5-(1-amino-3-methylbutyl)imidazol-1-yl]-N,N-diethylpropanamide
CID 114707141
(1S)-1-(3-hexan-2-ylimidazol-4-yl)ethanamine
CID 104942866
3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine
CID 114706133
3-methyl-1-[3-(1-thiophen-3-ylethyl)imidazol-4-yl]butan-1-amine
CID 114705738

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine (CID 114707825) is 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine is CCSCCC(C)n1cncc1C(N)CC(C)C.
What is the InChIKey of 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine?
The InChIKey is KHRQTELONIOTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-5-18-7-6-12(4)17-10-16-9-14(17)13(15)8-11(2)3/h9-13H,5-8,15H2,1-4H3.
What are the key properties of 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine?
1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine has a molecular weight of 269.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 114707825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).