2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile

C22H23N5 — CID 168607732

IUPAC2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
SMILESCNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C22H23N5/c1-26-19-3-2-18(7-20(19)27-21(13-25)17(11-23)12-24)22-8-14-4-15(9-22)6-16(5-14)10-22/h2-3,7,14-16,26-27H,4-6,8-10H2,1H3
InChIKeyXOMQPHGXNKXYPF-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.43
Rot. Bonds4

About 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile

2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607732) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607732
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
SMILESCNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C22H23N5/c1-26-19-3-2-18(7-20(19)27-21(13-25)17(11-23)12-24)22-8-14-4-15(9-22)6-16(5-14)10-22/h2-3,7,14-16,26-27H,4-6,8-10H2,1H3
InChIKeyXOMQPHGXNKXYPF-UHFFFAOYSA-N
XLogP4.43
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(1-adamantyl)-2-methylphenyl]thiourea
CID 169359271
5-(1-adamantyl)-2-hydroxybenzonitrile
CID 132587298
N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 91679525
N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide
CID 4667136
4-(1-adamantyl)-2-aminophenol
CID 66922251
2-(1-adamantyl)-N-methylaniline
CID 3963128
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide
CID 91679540
N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide
CID 91679538
4-[5-(1-adamantyl)-2-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586537
5-(1-adamantyl)-2-methylaniline;hydrochloride
CID 75485274
1-[4-(1-adamantyl)phenyl]-3-methylthiourea
CID 2881716

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile (CID 168607732) is 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile is CNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is XOMQPHGXNKXYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-26-19-3-2-18(7-20(19)27-21(13-25)17(11-23)12-24)22-8-14-4-15(9-22)6-16(5-14)10-22/h2-3,7,14-16,26-27H,4-6,8-10H2,1H3.
What are the key properties of 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile?
2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 357.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).