(3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine

C14H22N2S — CID 124812846

IUPAC(3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
SMILESCN(Cc1cccs1)[C@@H]1CCC[C@@H]2CNC[C@H]21
InChIInChI=1S/C14H22N2S/c1-16(10-12-5-3-7-17-12)14-6-2-4-11-8-15-9-13(11)14/h3,5,7,11,13-15H,2,4,6,8-10H2,1H3/t11-,13-,14-/m1/s1
InChIKeyATWHPKCVHSVPNU-MRVWCRGKSA-N
MW250.41 g/mol
LogP2.57
Rot. Bonds3

About (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine

(3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine (PubChem CID 124812846) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name(3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
PubChem CID124812846
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name(3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
SMILESCN(Cc1cccs1)[C@@H]1CCC[C@@H]2CNC[C@H]21
InChIInChI=1S/C14H22N2S/c1-16(10-12-5-3-7-17-12)14-6-2-4-11-8-15-9-13(11)14/h3,5,7,11,13-15H,2,4,6,8-10H2,1H3/t11-,13-,14-/m1/s1
InChIKeyATWHPKCVHSVPNU-MRVWCRGKSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine with MolForge

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Related Compounds

N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
CID 121229731
trans-(1S,2S)-2-[methyl(thiophen-2-ylmethyl)amino]cyclohexan-1-ol
CID 102731893
2-[methyl(thiophen-2-ylmethyl)amino]cycloheptane-1-carboxylic acid
CID 55145752
N-cyclopropyl-N-(thiophen-2-ylmethyl)azetidin-3-amine
CID 62784619
N-methyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 66207675
1-N-methyl-1-N-(2-thiophen-2-ylethyl)cyclopentane-1,2-diamine
CID 79486799
2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 120663923
trans-(1R,2R)-2-[propan-2-yl(thiophen-2-ylmethyl)amino]cyclopentan-1-ol
CID 102734532
3,5-dichloro-N-methyl-N-[2-[methyl(thiophen-2-ylmethyl)amino]cycloheptyl]benzamide
CID 70592604
4-methoxy-N-methyl-N-[(1R,2R)-2-[methyl(thiophen-2-ylmethyl)amino]cyclohexyl]benzamide
CID 54472374
2-[cyclopropyl(thiophen-2-ylmethyl)amino]cyclopentan-1-ol
CID 61449195
N-methyl-N-(1-thiophen-2-ylpropan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893333

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine?
The IUPAC name of (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine (CID 124812846) is (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine.
What is the SMILES notation for (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine?
The canonical SMILES for (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine is CN(Cc1cccs1)[C@@H]1CCC[C@@H]2CNC[C@H]21.
What is the InChIKey of (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine?
The InChIKey is ATWHPKCVHSVPNU-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H22N2S/c1-16(10-12-5-3-7-17-12)14-6-2-4-11-8-15-9-13(11)14/h3,5,7,11,13-15H,2,4,6,8-10H2,1H3/t11-,13-,14-/m1/s1.
What are the key properties of (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine?
(3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine has a molecular weight of 250.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-N-methyl-N-(thiophen-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine is sourced from PubChem (CID 124812846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).