N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine

C16H23N3S — CID 66349215

IUPACN-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2cncn2C(C)C)c1
InChIInChI=1S/C16H23N3S/c1-4-17-9-14-6-5-7-16(8-14)20-11-15-10-18-12-19(15)13(2)3/h5-8,10,12-13,17H,4,9,11H2,1-3H3
InChIKeyLPYNRLGAECVSNY-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.87
Rot. Bonds7

About N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine

N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 66349215) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine
PubChem CID66349215
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2cncn2C(C)C)c1
InChIInChI=1S/C16H23N3S/c1-4-17-9-14-6-5-7-16(8-14)20-11-15-10-18-12-19(15)13(2)3/h5-8,10,12-13,17H,4,9,11H2,1-3H3
InChIKeyLPYNRLGAECVSNY-UHFFFAOYSA-N
XLogP3.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine (CID 66349215) is N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine is CCNCc1cccc(SCc2cncn2C(C)C)c1.
What is the InChIKey of N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is LPYNRLGAECVSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-17-9-14-6-5-7-16(8-14)20-11-15-10-18-12-19(15)13(2)3/h5-8,10,12-13,17H,4,9,11H2,1-3H3.
What are the key properties of N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine?
N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 289.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 66349215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).