(3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine

C15H22N2S — CID 166283674

IUPAC(3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine
SMILESCc1ccncc1CCNC1C[C@H]2CSC[C@H]2C1
InChIInChI=1S/C15H22N2S/c1-11-2-4-16-8-12(11)3-5-17-15-6-13-9-18-10-14(13)7-15/h2,4,8,13-15,17H,3,5-7,9-10H2,1H3/t13-,14+,15?
InChIKeyHPPQOXCAJWCHBV-YIONKMFJSA-N
MW262.42 g/mol
LogP2.66
Rot. Bonds4

About (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine

(3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine (PubChem CID 166283674) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine
PubChem CID166283674
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name(3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine
SMILESCc1ccncc1CCNC1C[C@H]2CSC[C@H]2C1
InChIInChI=1S/C15H22N2S/c1-11-2-4-16-8-12(11)3-5-17-15-6-13-9-18-10-14(13)7-15/h2,4,8,13-15,17H,3,5-7,9-10H2,1H3/t13-,14+,15?
InChIKeyHPPQOXCAJWCHBV-YIONKMFJSA-N
XLogP2.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine with MolForge

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Related Compounds

8-[(4-methyl-3-pyridinyl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 114957602
3-(4-methylphenyl)-N-[(4-methyl-3-pyridinyl)methyl]cyclobutan-1-amine
CID 114955168
N-methyl-3-(4-methyl-3-pyridinyl)propan-1-amine
CID 66272321
3-methyl-N-[(4-methyl-3-pyridinyl)methyl]cyclopentan-1-amine
CID 114544009
3-(2-chloroethyl)-4-methylpyridine
CID 65438533
N-ethyl-3-(4-methyl-3-pyridinyl)propan-1-amine
CID 66272322
4-amino-N-[2-(4-methyl-3-pyridinyl)ethyl]cyclohexane-1-carboxamide
CID 138057699
2-cyclohexyl-N-[(4-methyl-3-pyridinyl)methyl]cyclohexan-1-amine
CID 114954883
3-(cyclopropylmethyl)-4-methylpyridine
CID 166091588
3-(cyclopropylmethyl)-4-methylpyridine;ethane
CID 166091587
3-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methylpyridine
CID 175088165
1-cyclopropyl-N-ethyl-3-(4-methyl-3-pyridinyl)propan-1-amine
CID 66272541

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine?
The IUPAC name of (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine (CID 166283674) is (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine.
What is the SMILES notation for (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine?
The canonical SMILES for (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine is Cc1ccncc1CCNC1C[C@H]2CSC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine?
The InChIKey is HPPQOXCAJWCHBV-YIONKMFJSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11-2-4-16-8-12(11)3-5-17-15-6-13-9-18-10-14(13)7-15/h2,4,8,13-15,17H,3,5-7,9-10H2,1H3/t13-,14+,15?.
What are the key properties of (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine?
(3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine has a molecular weight of 262.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[2-(4-methyl-3-pyridinyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-amine is sourced from PubChem (CID 166283674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).