N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline

C18H19N — CID 139257370

IUPACN-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline
SMILESCNc1ccc(C(C)C)cc1C#Cc1ccccc1
InChIInChI=1S/C18H19N/c1-14(2)16-11-12-18(19-3)17(13-16)10-9-15-7-5-4-6-8-15/h4-8,11-14,19H,1-3H3
InChIKeyNHWAFOWPJWPBKL-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.25
Rot. Bonds2

About N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline

N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline (PubChem CID 139257370) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline
PubChem CID139257370
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC NameN-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline
SMILESCNc1ccc(C(C)C)cc1C#Cc1ccccc1
InChIInChI=1S/C18H19N/c1-14(2)16-11-12-18(19-3)17(13-16)10-9-15-7-5-4-6-8-15/h4-8,11-14,19H,1-3H3
InChIKeyNHWAFOWPJWPBKL-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.25
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 N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline?
The IUPAC name of N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline (CID 139257370) is N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline.
What is the SMILES notation for N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline?
The canonical SMILES for N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline is CNc1ccc(C(C)C)cc1C#Cc1ccccc1.
What is the InChIKey of N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline?
The InChIKey is NHWAFOWPJWPBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-14(2)16-11-12-18(19-3)17(13-16)10-9-15-7-5-4-6-8-15/h4-8,11-14,19H,1-3H3.
What are the key properties of N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline?
N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline has a molecular weight of 249.36 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-phenylethynyl)-4-propan-2-ylaniline is sourced from PubChem (CID 139257370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).