3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline

C19H21N — CID 43101198

IUPAC3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
SMILESC#Cc1cccc(NC(C)c2ccc(CCC)cc2)c1
InChIInChI=1S/C19H21N/c1-4-7-17-10-12-18(13-11-17)15(3)20-19-9-6-8-16(5-2)14-19/h2,6,8-15,20H,4,7H2,1,3H3
InChIKeyXGIVDIAMIAUGAM-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.79
Rot. Bonds5

About 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline

3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline (PubChem CID 43101198) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
PubChem CID43101198
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
SMILESC#Cc1cccc(NC(C)c2ccc(CCC)cc2)c1
InChIInChI=1S/C19H21N/c1-4-7-17-10-12-18(13-11-17)15(3)20-19-9-6-8-16(5-2)14-19/h2,6,8-15,20H,4,7H2,1,3H3
InChIKeyXGIVDIAMIAUGAM-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-ethynyl-N-(4-phenylbutan-2-yl)aniline
CID 43095441
3-ethynyl-N-hexan-2-ylaniline
CID 43755495
N-(1-phenylethyl)-4-propylaniline
CID 43078217
5-[1-(3-ethynylanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200548
4-methyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43111793
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
CID 114082603
3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline
CID 43109716
3-ethynyl-N-nonan-2-ylaniline
CID 43129671
N-[1-(4-propylphenyl)ethyl]-1H-indol-5-amine
CID 43103805
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline
CID 61334720

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline?
The IUPAC name of 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline (CID 43101198) is 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline?
The canonical SMILES for 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline is C#Cc1cccc(NC(C)c2ccc(CCC)cc2)c1.
What is the InChIKey of 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline?
The InChIKey is XGIVDIAMIAUGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N/c1-4-7-17-10-12-18(13-11-17)15(3)20-19-9-6-8-16(5-2)14-19/h2,6,8-15,20H,4,7H2,1,3H3.
What are the key properties of 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline?
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline has a molecular weight of 263.38 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline is sourced from PubChem (CID 43101198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).