1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

C17H19N3S — CID 62698310

IUPAC1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCN(Cc1cccnc1)C(CN)c1csc2ccccc12
InChIInChI=1S/C17H19N3S/c1-20(11-13-5-4-8-19-10-13)16(9-18)15-12-21-17-7-3-2-6-14(15)17/h2-8,10,12,16H,9,11,18H2,1H3
InChIKeyVNYVWJDTPQOURB-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.43
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (PubChem CID 62698310) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
PubChem CID62698310
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCN(Cc1cccnc1)C(CN)c1csc2ccccc12
InChIInChI=1S/C17H19N3S/c1-20(11-13-5-4-8-19-10-13)16(9-18)15-12-21-17-7-3-2-6-14(15)17/h2-8,10,12,16H,9,11,18H2,1H3
InChIKeyVNYVWJDTPQOURB-UHFFFAOYSA-N
XLogP3.43
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563265
1-(1-benzothiophen-3-yl)-N-methyl-N-propylethane-1,2-diamine
CID 62699054
1-(1-benzothiophen-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 55225589
1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 115380316
N-methyl-1-(5-methylfuran-2-yl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563212
N-methyl-N-(pyridin-3-ylmethyl)-1-pyrimidin-4-ylethane-1,2-diamine
CID 63986235
N-methyl-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 43563998
1-(1-benzothiophen-3-yl)-N-cyclopropyl-N-methylethane-1,2-diamine
CID 62698680
1-(4,5-dibromofuran-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62085053
2-N,3,3-trimethyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 61324757
N-methyl-N-[(4-methylphenyl)methyl]-1-pyridin-3-ylethane-1,2-diamine
CID 43211751
1-(2-chloro-6-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563267

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (CID 62698310) is 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is CN(Cc1cccnc1)C(CN)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is VNYVWJDTPQOURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-20(11-13-5-4-8-19-10-13)16(9-18)15-12-21-17-7-3-2-6-14(15)17/h2-8,10,12,16H,9,11,18H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 297.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 62698310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).