2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine

C10H19N3O2S — CID 114704632

IUPAC2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cncn1CCCS(C)(=O)=O
InChIInChI=1S/C10H19N3O2S/c1-10(2,11)9-7-12-8-13(9)5-4-6-16(3,14)15/h7-8H,4-6,11H2,1-3H3
InChIKeyLTYJVZZRJCAAFN-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.51
Rot. Bonds5

About 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine

2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine (PubChem CID 114704632) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine
PubChem CID114704632
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cncn1CCCS(C)(=O)=O
InChIInChI=1S/C10H19N3O2S/c1-10(2,11)9-7-12-8-13(9)5-4-6-16(3,14)15/h7-8H,4-6,11H2,1-3H3
InChIKeyLTYJVZZRJCAAFN-UHFFFAOYSA-N
XLogP0.51
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine?
The IUPAC name of 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine (CID 114704632) is 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine is CC(C)(N)c1cncn1CCCS(C)(=O)=O.
What is the InChIKey of 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine?
The InChIKey is LTYJVZZRJCAAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-10(2,11)9-7-12-8-13(9)5-4-6-16(3,14)15/h7-8H,4-6,11H2,1-3H3.
What are the key properties of 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine?
2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine has a molecular weight of 245.35 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]propan-2-amine is sourced from PubChem (CID 114704632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).