1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine

C16H21ClN2S — CID 61205338

IUPAC1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(Cc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H21ClN2S/c1-18-9-12-5-4-8-19(10-12)11-15-16(17)13-6-2-3-7-14(13)20-15/h2-3,6-7,12,18H,4-5,8-11H2,1H3
InChIKeyGDMKWJPSUFYGKG-UHFFFAOYSA-N
MW308.88 g/mol
LogP3.99
Rot. Bonds4

About 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine

1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine (PubChem CID 61205338) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine
PubChem CID61205338
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(Cc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H21ClN2S/c1-18-9-12-5-4-8-19(10-12)11-15-16(17)13-6-2-3-7-14(13)20-15/h2-3,6-7,12,18H,4-5,8-11H2,1H3
InChIKeyGDMKWJPSUFYGKG-UHFFFAOYSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687
1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903920
1-[1-[(4-iodophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 65479043
1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120835764
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832
1-[1-(dibenzofuran-4-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 131891384
1-[1-[(1-ethylindol-3-yl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 61203945
6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682137
1-[1-[2-(2,6-dichlorophenoxy)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 61203648
N-methyl-1-[3-[(3-methylpyrrolidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62427654
N-methyl-1-[1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanamine
CID 120835729
1-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]naphthalen-2-ol
CID 63263425

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine (CID 61205338) is 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine is CNCC1CCCN(Cc2sc3ccccc3c2Cl)C1.
What is the InChIKey of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine?
The InChIKey is GDMKWJPSUFYGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-18-9-12-5-4-8-19(10-12)11-15-16(17)13-6-2-3-7-14(13)20-15/h2-3,6-7,12,18H,4-5,8-11H2,1H3.
What are the key properties of 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine?
1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine has a molecular weight of 308.88 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 61205338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).