2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

C21H21N3 — CID 5104070

IUPAC2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCN(Cc1ccccc1)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIInChI=1S/C21H21N3/c1-24(15-16-5-3-2-4-6-16)21-10-9-17-7-8-18(11-19(17)12-21)20(13-22)14-23/h2-6,11-12,17H,7-10,15H2,1H3
InChIKeyZLZGIHBGGSMCLX-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.48
Rot. Bonds3

About 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (PubChem CID 5104070) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
PubChem CID5104070
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCN(Cc1ccccc1)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIInChI=1S/C21H21N3/c1-24(15-16-5-3-2-4-6-16)21-10-9-17-7-8-18(11-19(17)12-21)20(13-22)14-23/h2-6,11-12,17H,7-10,15H2,1H3
InChIKeyZLZGIHBGGSMCLX-UHFFFAOYSA-N
XLogP4.48
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(4aS)-7-(dicyanomethylidene)-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]-benzyl-methylazanium
CID 2317665
2-[7-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 101151914
2-[(4aS)-7-(4-ethylpiperazine-1,4-diium-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 2319326
(2E)-2-[7-[(9-hexylcarbazol-3-yl)-methylamino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2-isocyanoacetonitrile
CID 21344110
2-[3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 2323401
2-(6-butyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene)propanedinitrile
CID 155713102
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
N-benzyl-N-methyl-3,4-dihydropyridin-2-amine
CID 57126131
N-benzyl-N-methylprop-2-ynamide
CID 87311570
N-benzyl-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
CID 80500969
benzyl(cyano)cyanamide
CID 151460477
3-[methyl(pyridin-4-ylmethyl)amino]cyclopent-2-en-1-one
CID 104787717

Frequently Asked Questions

What is the IUPAC name of 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (CID 5104070) is 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is CN(Cc1ccccc1)C1=CC2=CC(=C(C#N)C#N)CCC2CC1.
What is the InChIKey of 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The InChIKey is ZLZGIHBGGSMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-24(15-16-5-3-2-4-6-16)21-10-9-17-7-8-18(11-19(17)12-21)20(13-22)14-23/h2-6,11-12,17H,7-10,15H2,1H3.
What are the key properties of 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile has a molecular weight of 315.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[benzyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 5104070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).