N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine

C17H19N3S — CID 62999735

IUPACN-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine
SMILESCn1c(CNCCSc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H19N3S/c1-20-16-10-6-5-9-15(16)19-17(20)13-18-11-12-21-14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3
InChIKeyBNUUFUICKBILJK-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.46
Rot. Bonds6

About N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine

N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine (PubChem CID 62999735) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine
PubChem CID62999735
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC NameN-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine
SMILESCn1c(CNCCSc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H19N3S/c1-20-16-10-6-5-9-15(16)19-17(20)13-18-11-12-21-14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3
InChIKeyBNUUFUICKBILJK-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.46
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

2-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethoxy]ethanol
CID 63032804
N-[(1-methylbenzimidazol-2-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647652
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993
3-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 115639506
N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632872
2-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethyl]propanamide
CID 62997725
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115614962
N'-butan-2-yl-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 103641544
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 55228241
1-(1-methylbenzimidazol-2-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724272
N-butan-2-yl-3-[(1-methylbenzimidazol-2-yl)methylamino]propanamide
CID 63002029
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111311388

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine (CID 62999735) is N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine is Cn1c(CNCCSc2ccccc2)nc2ccccc21.
What is the InChIKey of N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is BNUUFUICKBILJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-20-16-10-6-5-9-15(16)19-17(20)13-18-11-12-21-14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3.
What are the key properties of N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine?
N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 297.43 g/mol, XLogP of 3.46, 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]-2-phenylsulfanylethanamine is sourced from PubChem (CID 62999735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).