2-dodeca-1,3-diynyl-N,N-dimethylaniline

C20H27N — CID 53247750

IUPAC2-dodeca-1,3-diynyl-N,N-dimethylaniline
SMILESCCCCCCCCC#CC#Cc1ccccc1N(C)C
InChIInChI=1S/C20H27N/c1-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)21(2)3/h14-15,17-18H,4-10H2,1-3H3
InChIKeyKYIPAOOLPJVNNW-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.86
Rot. Bonds7

About 2-dodeca-1,3-diynyl-N,N-dimethylaniline

2-dodeca-1,3-diynyl-N,N-dimethylaniline (PubChem CID 53247750) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-dodeca-1,3-diynyl-N,N-dimethylaniline.

Molecular Properties

Compound Name2-dodeca-1,3-diynyl-N,N-dimethylaniline
PubChem CID53247750
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name2-dodeca-1,3-diynyl-N,N-dimethylaniline
SMILESCCCCCCCCC#CC#Cc1ccccc1N(C)C
InChIInChI=1S/C20H27N/c1-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)21(2)3/h14-15,17-18H,4-10H2,1-3H3
InChIKeyKYIPAOOLPJVNNW-UHFFFAOYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodeca-1,3-diynyl-N,N-dimethylaniline?
The IUPAC name of 2-dodeca-1,3-diynyl-N,N-dimethylaniline (CID 53247750) is 2-dodeca-1,3-diynyl-N,N-dimethylaniline.
What is the SMILES notation for 2-dodeca-1,3-diynyl-N,N-dimethylaniline?
The canonical SMILES for 2-dodeca-1,3-diynyl-N,N-dimethylaniline is CCCCCCCCC#CC#Cc1ccccc1N(C)C.
What is the InChIKey of 2-dodeca-1,3-diynyl-N,N-dimethylaniline?
The InChIKey is KYIPAOOLPJVNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N/c1-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)21(2)3/h14-15,17-18H,4-10H2,1-3H3.
What are the key properties of 2-dodeca-1,3-diynyl-N,N-dimethylaniline?
2-dodeca-1,3-diynyl-N,N-dimethylaniline has a molecular weight of 281.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodeca-1,3-diynyl-N,N-dimethylaniline is sourced from PubChem (CID 53247750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).