N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine

C16H22ClNO2S — CID 115600164

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C16H22ClNO2S/c1-19-10-11-20-9-5-4-8-18-12-15-16(17)13-6-2-3-7-14(13)21-15/h2-3,6-7,18H,4-5,8-12H2,1H3
InChIKeyUIVWSVVQARJDAK-UHFFFAOYSA-N
MW327.88 g/mol
LogP4.09
Rot. Bonds10

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine (PubChem CID 115600164) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
PubChem CID115600164
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C16H22ClNO2S/c1-19-10-11-20-9-5-4-8-18-12-15-16(17)13-6-2-3-7-14(13)21-15/h2-3,6-7,18H,4-5,8-12H2,1H3
InChIKeyUIVWSVVQARJDAK-UHFFFAOYSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 54.09
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-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62845017
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080843
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038812
N-(1-benzothiophen-3-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60705007
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411948
N-[(2,6-dimethylphenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115897809
N-[(2,3-dichlorophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721775
1-(3-chloro-1-benzothiophen-2-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700769
1-[[3-(2-methoxyethoxy)propylamino]methyl]naphthalen-2-ol
CID 28720750
N-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600224

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine (CID 115600164) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine is COCCOCCCCNCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The InChIKey is UIVWSVVQARJDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-19-10-11-20-9-5-4-8-18-12-15-16(17)13-6-2-3-7-14(13)21-15/h2-3,6-7,18H,4-5,8-12H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine has a molecular weight of 327.88 g/mol, XLogP of 4.09, 10 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]-4-(2-methoxyethoxy)butan-1-amine is sourced from PubChem (CID 115600164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).