3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline

C18H19N — CID 43109716

IUPAC3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline
SMILESC#Cc1cccc(NC(CC)c2ccc(C)cc2)c1
InChIInChI=1S/C18H19N/c1-4-15-7-6-8-17(13-15)19-18(5-2)16-11-9-14(3)10-12-16/h1,6-13,18-19H,5H2,2-3H3
InChIKeyNXUDROXYCMODFA-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.54
Rot. Bonds4

About 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline

3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline (PubChem CID 43109716) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline
PubChem CID43109716
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline
SMILESC#Cc1cccc(NC(CC)c2ccc(C)cc2)c1
InChIInChI=1S/C18H19N/c1-4-15-7-6-8-17(13-15)19-18(5-2)16-11-9-14(3)10-12-16/h1,6-13,18-19H,5H2,2-3H3
InChIKeyNXUDROXYCMODFA-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.54
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

N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline
CID 43102881
3-[1-(4-methylphenyl)propylamino]phenol
CID 43207013
[3-[1-(4-methylphenyl)propylamino]phenyl]methanol
CID 43715171
3-[1-(4-ethylphenyl)propylamino]benzonitrile
CID 43309948
3-(methoxymethyl)-N-[1-(4-methylphenyl)propyl]aniline
CID 43672248
2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
CID 43721247
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510
3-ethynyl-N-(3,3,3-trifluoro-1-phenylpropyl)aniline
CID 43755559
2-(3-ethynylanilino)butanoic acid
CID 64669723
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198
N-[1-(4-methylphenyl)but-3-ynyl]aniline
CID 132561517
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline?
The IUPAC name of 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline (CID 43109716) is 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline?
The canonical SMILES for 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline is C#Cc1cccc(NC(CC)c2ccc(C)cc2)c1.
What is the InChIKey of 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline?
The InChIKey is NXUDROXYCMODFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-4-15-7-6-8-17(13-15)19-18(5-2)16-11-9-14(3)10-12-16/h1,6-13,18-19H,5H2,2-3H3.
What are the key properties of 3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline?
3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline has a molecular weight of 249.36 g/mol, XLogP of 4.54, 4 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-methylphenyl)propyl]aniline is sourced from PubChem (CID 43109716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).