4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline

C16H23NO — CID 67386988

IUPAC4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline
SMILESCCC#CC(C)[C@@H](OC)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H23NO/c1-6-7-8-13(2)16(18-5)14-9-11-15(12-10-14)17(3)4/h9-13,16H,6H2,1-5H3/t13?,16-/m1/s1
InChIKeyVRQFFZKLGUSYML-FQNRMIAFSA-N
MW245.37 g/mol
LogP3.49
Rot. Bonds4

About 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline

4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline (PubChem CID 67386988) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline
PubChem CID67386988
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline
SMILESCCC#CC(C)[C@@H](OC)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H23NO/c1-6-7-8-13(2)16(18-5)14-9-11-15(12-10-14)17(3)4/h9-13,16H,6H2,1-5H3/t13?,16-/m1/s1
InChIKeyVRQFFZKLGUSYML-FQNRMIAFSA-N
XLogP3.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline (CID 67386988) is 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline is CCC#CC(C)[C@@H](OC)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline?
The InChIKey is VRQFFZKLGUSYML-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H23NO/c1-6-7-8-13(2)16(18-5)14-9-11-15(12-10-14)17(3)4/h9-13,16H,6H2,1-5H3/t13?,16-/m1/s1.
What are the key properties of 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline?
4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline has a molecular weight of 245.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-methoxy-2-methylhex-3-ynyl]-N,N-dimethylaniline is sourced from PubChem (CID 67386988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).