N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline

C21H19N — CID 176780221

IUPACN-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline
SMILESC#CCN(c1ccccc1)C(C#CC(=C)C)c1ccccc1
InChIInChI=1S/C21H19N/c1-4-17-22(20-13-9-6-10-14-20)21(16-15-18(2)3)19-11-7-5-8-12-19/h1,5-14,21H,2,17H2,3H3
InChIKeyCMUYOGABULLKFZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.45
Rot. Bonds4

About N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline

N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline (PubChem CID 176780221) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline.

Molecular Properties

Compound NameN-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline
PubChem CID176780221
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC NameN-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline
SMILESC#CCN(c1ccccc1)C(C#CC(=C)C)c1ccccc1
InChIInChI=1S/C21H19N/c1-4-17-22(20-13-9-6-10-14-20)21(16-15-18(2)3)19-11-7-5-8-12-19/h1,5-14,21H,2,17H2,3H3
InChIKeyCMUYOGABULLKFZ-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 3696
CID 3696
CID 8228
CID 8228
CID 5584
CID 5584
CID 7567
CID 7567
CID 72075
CID 72075
CID 2218
CID 2218
CID 118703
CID 118703
CID 7098
CID 7098
CID 67534
CID 67534
CID 640024
CID 640024
CID 66679
CID 66679
CID 9702
CID 9702

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline?
The IUPAC name of N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline (CID 176780221) is N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline.
What is the SMILES notation for N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline?
The canonical SMILES for N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline is C#CCN(c1ccccc1)C(C#CC(=C)C)c1ccccc1.
What is the InChIKey of N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline?
The InChIKey is CMUYOGABULLKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-4-17-22(20-13-9-6-10-14-20)21(16-15-18(2)3)19-11-7-5-8-12-19/h1,5-14,21H,2,17H2,3H3.
What are the key properties of N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline?
N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline has a molecular weight of 285.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1-phenylpent-4-en-2-ynyl)-N-prop-2-ynylaniline is sourced from PubChem (CID 176780221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).