7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile

C17H18N2OS — CID 79233457

IUPAC7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)(NCc1cccs1)CCC2
InChIInChI=1S/C17H18N2OS/c1-20-14-7-6-13-4-2-8-17(12-18,16(13)10-14)19-11-15-5-3-9-21-15/h3,5-7,9-10,19H,2,4,8,11H2,1H3
InChIKeyJREIVNKTPUHBNX-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.60
Rot. Bonds4

About 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile

7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 79233457) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID79233457
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)(NCc1cccs1)CCC2
InChIInChI=1S/C17H18N2OS/c1-20-14-7-6-13-4-2-8-17(12-18,16(13)10-14)19-11-15-5-3-9-21-15/h3,5-7,9-10,19H,2,4,8,11H2,1H3
InChIKeyJREIVNKTPUHBNX-UHFFFAOYSA-N
XLogP3.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 54886964
7-methoxy-1-(prop-2-enylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79247587
1-(thiophen-2-ylmethylamino)-2,3-dihydroindene-1-carbonitrile
CID 54887332
[7-methoxy-2-(thiophen-2-ylmethylamino)-3,4-dihydro-1H-naphthalen-2-yl]methanol
CID 115511086
1-(2-hydroxyethylamino)-6-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 55090777
6-methoxy-1-(methylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43114971
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79248307
1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 12629985
1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile
CID 79370255
2-(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetonitrile
CID 11769906
6-methoxy-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 51111336
3,3,5,5-tetramethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carbonitrile
CID 112682396

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 79233457) is 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile is COc1ccc2c(c1)C(C#N)(NCc1cccs1)CCC2.
What is the InChIKey of 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is JREIVNKTPUHBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-20-14-7-6-13-4-2-8-17(12-18,16(13)10-14)19-11-15-5-3-9-21-15/h3,5-7,9-10,19H,2,4,8,11H2,1H3.
What are the key properties of 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 298.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 79233457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).