1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine

C16H20N2S — CID 62204273

IUPAC1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine
SMILESCCC(N)C(c1ccsc1)N1Cc2ccccc2C1
InChIInChI=1S/C16H20N2S/c1-2-15(17)16(14-7-8-19-11-14)18-9-12-5-3-4-6-13(12)10-18/h3-8,11,15-16H,2,9-10,17H2,1H3
InChIKeyQCLZYUCXCGUGQN-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.54
Rot. Bonds4

About 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine

1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine (PubChem CID 62204273) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine
PubChem CID62204273
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine
SMILESCCC(N)C(c1ccsc1)N1Cc2ccccc2C1
InChIInChI=1S/C16H20N2S/c1-2-15(17)16(14-7-8-19-11-14)18-9-12-5-3-4-6-13(12)10-18/h3-8,11,15-16H,2,9-10,17H2,1H3
InChIKeyQCLZYUCXCGUGQN-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine (CID 62204273) is 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine is CCC(N)C(c1ccsc1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine?
The InChIKey is QCLZYUCXCGUGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-15(17)16(14-7-8-19-11-14)18-9-12-5-3-4-6-13(12)10-18/h3-8,11,15-16H,2,9-10,17H2,1H3.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine?
1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine has a molecular weight of 272.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-1-thiophen-3-ylbutan-2-amine is sourced from PubChem (CID 62204273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).