6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine

C15H16ClN — CID 4168058

IUPAC6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine
SMILESCN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN/c1-15(2,17(3)4)12-6-5-7-13-8-10-14(16)11-9-13/h8-11H,1-4H3
InChIKeyQRHOUCNJONVMBI-UHFFFAOYSA-N
MW245.75 g/mol
LogP3.04
Rot. Bonds1

About 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine

6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine (PubChem CID 4168058) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine
PubChem CID4168058
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC Name6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine
SMILESCN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN/c1-15(2,17(3)4)12-6-5-7-13-8-10-14(16)11-9-13/h8-11H,1-4H3
InChIKeyQRHOUCNJONVMBI-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.04
H-Bond Donors ≤ 50
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 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine?
The IUPAC name of 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine (CID 4168058) is 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine?
The canonical SMILES for 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine is CN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine?
The InChIKey is QRHOUCNJONVMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN/c1-15(2,17(3)4)12-6-5-7-13-8-10-14(16)11-9-13/h8-11H,1-4H3.
What are the key properties of 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine?
6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine has a molecular weight of 245.75 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N,N,2-trimethylhexa-3,5-diyn-2-amine is sourced from PubChem (CID 4168058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).