N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine

C19H21NO — CID 54376621

IUPACN,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine
SMILESCC(CN(C)C)Oc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-16(15-20(2)3)21-19-11-7-10-18(14-19)13-12-17-8-5-4-6-9-17/h4-11,14,16H,15H2,1-3H3
InChIKeyUWYRAVXXOAHCQF-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.42
Rot. Bonds4

About N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine

N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine (PubChem CID 54376621) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine
PubChem CID54376621
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC NameN,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine
SMILESCC(CN(C)C)Oc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-16(15-20(2)3)21-19-11-7-10-18(14-19)13-12-17-8-5-4-6-9-17/h4-11,14,16H,15H2,1-3H3
InChIKeyUWYRAVXXOAHCQF-UHFFFAOYSA-N
XLogP3.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine (CID 54376621) is N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine is CC(CN(C)C)Oc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine?
The InChIKey is UWYRAVXXOAHCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-16(15-20(2)3)21-19-11-7-10-18(14-19)13-12-17-8-5-4-6-9-17/h4-11,14,16H,15H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine?
N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine is sourced from PubChem (CID 54376621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).