N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

C15H16ClN3S — CID 61212225

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H16ClN3S/c1-19-9-8-18-14(19)6-7-17-10-13-15(16)11-4-2-3-5-12(11)20-13/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeyJSFKYBGOOJWXOQ-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.62
Rot. Bonds5

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (PubChem CID 61212225) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
PubChem CID61212225
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H16ClN3S/c1-19-9-8-18-14(19)6-7-17-10-13-15(16)11-4-2-3-5-12(11)20-13/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeyJSFKYBGOOJWXOQ-UHFFFAOYSA-N
XLogP3.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.62
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-benzothiophen-3-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 55108547
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
2-(1-methylimidazol-2-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethanamine
CID 61212219
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 61282966
1-(3-chloro-1-benzothiophen-2-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700769
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038812
2-(1-methylimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 61214868
N-[(2-ethoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61214849
2-(1-methylimidazol-2-yl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
CID 66411574
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine (CID 61212225) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is Cn1ccnc1CCNCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
The InChIKey is JSFKYBGOOJWXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-19-9-8-18-14(19)6-7-17-10-13-15(16)11-4-2-3-5-12(11)20-13/h2-5,8-9,17H,6-7,10H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine has a molecular weight of 305.83 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine is sourced from PubChem (CID 61212225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).