2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine

C15H21N3O2S — CID 62585239

IUPAC2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
SMILESCOc1ccc2nc(SCCNCC3CCOC3)[nH]c2c1
InChIInChI=1S/C15H21N3O2S/c1-19-12-2-3-13-14(8-12)18-15(17-13)21-7-5-16-9-11-4-6-20-10-11/h2-3,8,11,16H,4-7,9-10H2,1H3,(H,17,18)
InChIKeyHHUIDZICVIASHZ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.29
Rot. Bonds7

About 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 62585239) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID62585239
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
SMILESCOc1ccc2nc(SCCNCC3CCOC3)[nH]c2c1
InChIInChI=1S/C15H21N3O2S/c1-19-12-2-3-13-14(8-12)18-15(17-13)21-7-5-16-9-11-4-6-20-10-11/h2-3,8,11,16H,4-7,9-10H2,1H3,(H,17,18)
InChIKeyHHUIDZICVIASHZ-UHFFFAOYSA-N
XLogP2.29
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62583195
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
CID 61386508
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
CID 62583192
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole
CID 43187883
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
CID 62585236
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]oxolane-3-carboxamide
CID 118795023
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
CID 61397241

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine (CID 62585239) is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine is COc1ccc2nc(SCCNCC3CCOC3)[nH]c2c1.
What is the InChIKey of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is HHUIDZICVIASHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-19-12-2-3-13-14(8-12)18-15(17-13)21-7-5-16-9-11-4-6-20-10-11/h2-3,8,11,16H,4-7,9-10H2,1H3,(H,17,18).
What are the key properties of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine?
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 307.42 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 62585239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).