N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine

C10H19N3OS — CID 115711772

IUPACN-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCc1nccn1C)S(C)=O
InChIInChI=1S/C10H19N3OS/c1-9(15(3)14)4-5-11-8-10-12-6-7-13(10)2/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyRYMNKYXRCHGZRB-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.67
Rot. Bonds6

About N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine

N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine (PubChem CID 115711772) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine
PubChem CID115711772
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCc1nccn1C)S(C)=O
InChIInChI=1S/C10H19N3OS/c1-9(15(3)14)4-5-11-8-10-12-6-7-13(10)2/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyRYMNKYXRCHGZRB-UHFFFAOYSA-N
XLogP0.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.67
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

N-[1-(1-methylimidazol-2-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115901512
N-[(1-methylimidazol-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 63295550
1-methoxy-4-[(1-methylimidazol-2-yl)methylamino]butan-2-ol
CID 103876204
2-[(1-methylimidazol-2-yl)methylamino]ethanol;dihydrochloride
CID 47000713
N-[(1-methylimidazol-2-yl)methyl]-2-methylsulfonylethanamine
CID 60919035
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butan-1-amine
CID 64570643
N,N-diethyl-3-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 62351352
2,2-difluoro-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 63296087
2-methyl-4-[(1-methylimidazol-2-yl)methylamino]butan-2-ol
CID 79354937
N-[(1-methylimidazol-2-yl)methyl]-2-morpholin-4-ylethanamine
CID 43088095
methyl 2-methyl-3-[(1-methylimidazol-2-yl)methylamino]propanoate
CID 63295782
2-(4-methoxyphenoxy)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 60697211

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine (CID 115711772) is N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine is CC(CCNCc1nccn1C)S(C)=O.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is RYMNKYXRCHGZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-9(15(3)14)4-5-11-8-10-12-6-7-13(10)2/h6-7,9,11H,4-5,8H2,1-3H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine?
N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 229.35 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 115711772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).