2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne

C25H33N — CID 167663934

IUPAC2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
SMILESCC(C)(C)C.CC(C)(C)CN1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C20H21N.C5H12/c1-20(2,3)15-21-14-18-10-5-4-8-16(18)12-13-17-9-6-7-11-19(17)21;1-5(2,3)4/h4-11H,14-15H2,1-3H3;1-4H3
InChIKeySIZBTVDZSVOLTD-UHFFFAOYSA-N
MW347.55 g/mol
LogP6.50
Rot. Bonds1

About 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne

2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne (PubChem CID 167663934) has the molecular formula C25H33N and a molecular weight of 347.55 g/mol. Its IUPAC name is 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne.

Molecular Properties

Compound Name2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
PubChem CID167663934
Molecular FormulaC25H33N
Molecular Weight347.55 g/mol
Exact Mass347.26
IUPAC Name2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
SMILESCC(C)(C)C.CC(C)(C)CN1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C20H21N.C5H12/c1-20(2,3)15-21-14-18-10-5-4-8-16(18)12-13-17-9-6-7-11-19(17)21;1-5(2,3)4/h4-11H,14-15H2,1-3H3;1-4H3
InChIKeySIZBTVDZSVOLTD-UHFFFAOYSA-N
XLogP6.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne with MolForge

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Related Compounds

ethane;2-ethyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne;propane
CID 167556352
2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 166999220
5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)pentanal;N-methylpropan-2-amine
CID 168919536
2-prop-1-en-2-yl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
CID 139373276
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
CID 118442173
N-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]-2-methylpropanamide
CID 169041010
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylheptane-1,4-dione
CID 146522722
1-(2,2-dimethylpropyl)-3-(2-methylpropyl)-2H-benzimidazole
CID 142172701
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)heptane-1,6-dione;phosphorosomethane
CID 162128892
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-methylpentanamide
CID 130209766
(4Z)-4-[amino-(1-methoxy-2-methylpropan-2-yl)-λ4-sulfanylidene]-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one
CID 171529118
2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-yne
CID 135200215

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The IUPAC name of 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne (CID 167663934) is 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne.
What is the SMILES notation for 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The canonical SMILES for 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne is CC(C)(C)C.CC(C)(C)CN1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The InChIKey is SIZBTVDZSVOLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N.C5H12/c1-20(2,3)15-21-14-18-10-5-4-8-16(18)12-13-17-9-6-7-11-19(17)21;1-5(2,3)4/h4-11H,14-15H2,1-3H3;1-4H3.
What are the key properties of 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne has a molecular weight of 347.55 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;2-(2,2-dimethylpropyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne is sourced from PubChem (CID 167663934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).