5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine

C17H25N — CID 114190634

IUPAC5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine
SMILESCc1cc(C)c(C(N)CC#CC(C)(C)C)c(C)c1
InChIInChI=1S/C17H25N/c1-12-10-13(2)16(14(3)11-12)15(18)8-7-9-17(4,5)6/h10-11,15H,8,18H2,1-6H3
InChIKeyVNFAMLTWIMDBHN-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.05
Rot. Bonds2

About 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine

5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine (PubChem CID 114190634) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine
PubChem CID114190634
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine
SMILESCc1cc(C)c(C(N)CC#CC(C)(C)C)c(C)c1
InChIInChI=1S/C17H25N/c1-12-10-13(2)16(14(3)11-12)15(18)8-7-9-17(4,5)6/h10-11,15H,8,18H2,1-6H3
InChIKeyVNFAMLTWIMDBHN-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine?
The IUPAC name of 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine (CID 114190634) is 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine.
What is the SMILES notation for 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine?
The canonical SMILES for 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine is Cc1cc(C)c(C(N)CC#CC(C)(C)C)c(C)c1.
What is the InChIKey of 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine?
The InChIKey is VNFAMLTWIMDBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-12-10-13(2)16(14(3)11-12)15(18)8-7-9-17(4,5)6/h10-11,15H,8,18H2,1-6H3.
What are the key properties of 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine?
5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine has a molecular weight of 243.39 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine is sourced from PubChem (CID 114190634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).