N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C15H21ClN2OS — CID 62845017

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H21ClN2OS/c1-18(9-10-19-2)8-7-17-11-14-15(16)12-5-3-4-6-13(12)20-14/h3-6,17H,7-11H2,1-2H3
InChIKeyPLDWMLSILRGFOI-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.22
Rot. Bonds8

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 62845017) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID62845017
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H21ClN2OS/c1-18(9-10-19-2)8-7-17-11-14-15(16)12-5-3-4-6-13(12)20-14/h3-6,17H,7-11H2,1-2H3
InChIKeyPLDWMLSILRGFOI-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.22
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-[2-(dimethylamino)ethoxy]ethanamine
CID 103080843
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600164
N-[[3-[[2-methoxyethyl(methyl)amino]methyl]-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 62446892
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
N-(1-benzothiophen-3-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843966
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038812
N-(1H-indol-3-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843083
N-[(2,3-dimethoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844818
N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 115748378
2-chloro-6-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]phenol
CID 112554421
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
N'-(2-methoxyethyl)-N'-methyl-N-[(1-methylindazol-3-yl)methyl]ethane-1,2-diamine
CID 63001740

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 62845017) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is PLDWMLSILRGFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-18(9-10-19-2)8-7-17-11-14-15(16)12-5-3-4-6-13(12)20-14/h3-6,17H,7-11H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 312.87 g/mol, XLogP of 3.22, 8 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]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62845017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).