N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine

C13H19N3OS — CID 115632872

IUPACN-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCn1c(CNCCCS(C)=O)nc2ccccc21
InChIInChI=1S/C13H19N3OS/c1-16-12-7-4-3-6-11(12)15-13(16)10-14-8-5-9-18(2)17/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyPGBQGPFFSBWETE-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.43
Rot. Bonds6

About N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine

N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115632872) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID115632872
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCn1c(CNCCCS(C)=O)nc2ccccc21
InChIInChI=1S/C13H19N3OS/c1-16-12-7-4-3-6-11(12)15-13(16)10-14-8-5-9-18(2)17/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyPGBQGPFFSBWETE-UHFFFAOYSA-N
XLogP1.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.43
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-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 115639506
2-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethyl]propanamide
CID 62997725
N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine
CID 62999735
2-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethoxy]ethanol
CID 63032804
copper;1-methyl-2-(methylsulfinylmethyl)benzimidazole;diacetate
CID 134105261
bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate
CID 139151681
4-(2,6-dimethylmorpholin-4-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]butan-1-amine
CID 119110487
N-[(1-methylbenzimidazol-2-yl)methyl]methanesulfonamide
CID 110712040
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115614962
N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647652
N-[(2-fluorophenyl)methyl]-3-(1-methylbenzimidazol-2-yl)propan-1-amine
CID 83962035
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 55228241

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine (CID 115632872) is N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine is Cn1c(CNCCCS(C)=O)nc2ccccc21.
What is the InChIKey of N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is PGBQGPFFSBWETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-16-12-7-4-3-6-11(12)15-13(16)10-14-8-5-9-18(2)17/h3-4,6-7,14H,5,8-10H2,1-2H3.
What are the key properties of N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 265.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115632872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).