3-ethynyl-N-(quinolin-4-ylmethyl)aniline

C18H14N2 — CID 63868765

IUPAC3-ethynyl-N-(quinolin-4-ylmethyl)aniline
SMILESC#Cc1cccc(NCc2ccnc3ccccc23)c1
InChIInChI=1S/C18H14N2/c1-2-14-6-5-7-16(12-14)20-13-15-10-11-19-18-9-4-3-8-17(15)18/h1,3-12,20H,13H2
InChIKeyWBDGUBKSUUEPHY-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.83
Rot. Bonds3

About 3-ethynyl-N-(quinolin-4-ylmethyl)aniline

3-ethynyl-N-(quinolin-4-ylmethyl)aniline (PubChem CID 63868765) has the molecular formula C18H14N2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-ethynyl-N-(quinolin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(quinolin-4-ylmethyl)aniline
PubChem CID63868765
Molecular FormulaC18H14N2
Molecular Weight258.32 g/mol
Exact Mass258.12
IUPAC Name3-ethynyl-N-(quinolin-4-ylmethyl)aniline
SMILESC#Cc1cccc(NCc2ccnc3ccccc23)c1
InChIInChI=1S/C18H14N2/c1-2-14-6-5-7-16(12-14)20-13-15-10-11-19-18-9-4-3-8-17(15)18/h1,3-12,20H,13H2
InChIKeyWBDGUBKSUUEPHY-UHFFFAOYSA-N
XLogP3.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(quinolin-4-ylmethyl)aniline
CID 57199115
3-bromo-N-(quinolin-4-ylmethyl)aniline
CID 55252220
3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline
CID 79240217
3-(quinolin-4-ylmethylamino)benzamide
CID 63868510
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
CID 63868241
1-[3-(quinolin-4-ylmethylamino)phenyl]butan-1-ol
CID 54525531
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(quinolin-4-ylmethyl)aniline?
The IUPAC name of 3-ethynyl-N-(quinolin-4-ylmethyl)aniline (CID 63868765) is 3-ethynyl-N-(quinolin-4-ylmethyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(quinolin-4-ylmethyl)aniline?
The canonical SMILES for 3-ethynyl-N-(quinolin-4-ylmethyl)aniline is C#Cc1cccc(NCc2ccnc3ccccc23)c1.
What is the InChIKey of 3-ethynyl-N-(quinolin-4-ylmethyl)aniline?
The InChIKey is WBDGUBKSUUEPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2/c1-2-14-6-5-7-16(12-14)20-13-15-10-11-19-18-9-4-3-8-17(15)18/h1,3-12,20H,13H2.
What are the key properties of 3-ethynyl-N-(quinolin-4-ylmethyl)aniline?
3-ethynyl-N-(quinolin-4-ylmethyl)aniline has a molecular weight of 258.32 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(quinolin-4-ylmethyl)aniline is sourced from PubChem (CID 63868765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).