N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine

C16H21ClN2S — CID 63636959

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine
SMILESCCN(Cc1sc2ccccc2c1Cl)C1CCCNC1
InChIInChI=1S/C16H21ClN2S/c1-2-19(12-6-5-9-18-10-12)11-15-16(17)13-7-3-4-8-14(13)20-15/h3-4,7-8,12,18H,2,5-6,9-11H2,1H3
InChIKeyJCHBFNYCZLFTNS-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.13
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine (PubChem CID 63636959) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine
PubChem CID63636959
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine
SMILESCCN(Cc1sc2ccccc2c1Cl)C1CCCNC1
InChIInChI=1S/C16H21ClN2S/c1-2-19(12-6-5-9-18-10-12)11-15-16(17)13-7-3-4-8-14(13)20-15/h3-4,7-8,12,18H,2,5-6,9-11H2,1H3
InChIKeyJCHBFNYCZLFTNS-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine (CID 63636959) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine is CCN(Cc1sc2ccccc2c1Cl)C1CCCNC1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine?
The InChIKey is JCHBFNYCZLFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-2-19(12-6-5-9-18-10-12)11-15-16(17)13-7-3-4-8-14(13)20-15/h3-4,7-8,12,18H,2,5-6,9-11H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine has a molecular weight of 308.88 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine is sourced from PubChem (CID 63636959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).