N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine

C16H21N3OS — CID 106720338

IUPACN-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(CC2Cc3ccccc3S2)cn1
InChIInChI=1S/C16H21N3OS/c1-20-7-6-17-9-14-10-19(12-18-14)11-15-8-13-4-2-3-5-16(13)21-15/h2-5,10,12,15,17H,6-9,11H2,1H3
InChIKeyHNKBSGXVJVXPFC-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.34
Rot. Bonds7

About N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 106720338) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID106720338
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(CC2Cc3ccccc3S2)cn1
InChIInChI=1S/C16H21N3OS/c1-20-7-6-17-9-14-10-19(12-18-14)11-15-8-13-4-2-3-5-16(13)21-15/h2-5,10,12,15,17H,6-9,11H2,1H3
InChIKeyHNKBSGXVJVXPFC-UHFFFAOYSA-N
XLogP2.34
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720600
2-methoxy-N-[[1-(3-phenoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 106720444
2-methoxy-N-[[1-(thiophen-2-ylmethyl)imidazol-4-yl]methyl]ethanamine
CID 106720472
N-[[1-(2-bicyclo[2.2.1]heptanylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720621
N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79205801
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-(2-methoxyethyl)pentan-1-amine
CID 79227819
2-[[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720568
2-methoxy-N-[[1-(3-methylbutyl)imidazol-4-yl]methyl]ethanamine
CID 106720362
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720459
2-methoxy-N-[[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720446
N-[[1-(3-ethylsulfonylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720370
2-methoxy-N-[[1-(2-pyridin-4-ylethyl)imidazol-4-yl]methyl]ethanamine
CID 106720576

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine (CID 106720338) is N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(CC2Cc3ccccc3S2)cn1.
What is the InChIKey of N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is HNKBSGXVJVXPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-20-7-6-17-9-14-10-19(12-18-14)11-15-8-13-4-2-3-5-16(13)21-15/h2-5,10,12,15,17H,6-9,11H2,1H3.
What are the key properties of N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 303.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)imidazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106720338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).