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

C18H23N3 — CID 4076033

IUPAC2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCCCCN(C)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIInChI=1S/C18H23N3/c1-3-4-9-21(2)18-8-7-14-5-6-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,3-9H2,1-2H3
InChIKeyAVEFSPOGHCMTSQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.08
Rot. Bonds4

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

2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (PubChem CID 4076033) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
PubChem CID4076033
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCCCCN(C)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIInChI=1S/C18H23N3/c1-3-4-9-21(2)18-8-7-14-5-6-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,3-9H2,1-2H3
InChIKeyAVEFSPOGHCMTSQ-UHFFFAOYSA-N
XLogP4.08
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (CID 4076033) is 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is CCCCN(C)C1=CC2=CC(=C(C#N)C#N)CCC2CC1.
What is the InChIKey of 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The InChIKey is AVEFSPOGHCMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-3-4-9-21(2)18-8-7-14-5-6-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile has a molecular weight of 281.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 4076033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).