1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine

C16H25N3S — CID 79222485

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine
SMILESCN1CCN(C)C(CNCC2Cc3ccccc3S2)C1
InChIInChI=1S/C16H25N3S/c1-18-7-8-19(2)14(12-18)10-17-11-15-9-13-5-3-4-6-16(13)20-15/h3-6,14-15,17H,7-12H2,1-2H3
InChIKeyNBPDQNQYRSVFRL-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.54
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine (PubChem CID 79222485) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine
PubChem CID79222485
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine
SMILESCN1CCN(C)C(CNCC2Cc3ccccc3S2)C1
InChIInChI=1S/C16H25N3S/c1-18-7-8-19(2)14(12-18)10-17-11-15-9-13-5-3-4-6-16(13)20-15/h3-6,14-15,17H,7-12H2,1-2H3
InChIKeyNBPDQNQYRSVFRL-UHFFFAOYSA-N
XLogP1.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 79222856
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(3-methylcyclopentyl)methanamine
CID 107412803
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 63897806
3-[(2,3-dihydro-1-benzothiophen-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 106129491
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 63898158
N-[(2,6-difluorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897583
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine
CID 106188620
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 79222628
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 79223012

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine (CID 79222485) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine is CN1CCN(C)C(CNCC2Cc3ccccc3S2)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine?
The InChIKey is NBPDQNQYRSVFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-18-7-8-19(2)14(12-18)10-17-11-15-9-13-5-3-4-6-16(13)20-15/h3-6,14-15,17H,7-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine?
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine has a molecular weight of 291.46 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]methanamine is sourced from PubChem (CID 79222485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).