3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline

C19H20N2 — CID 62072233

IUPAC3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
SMILESC#Cc1cccc(NCc2ccc3c(c2)CCCN3C)c1
InChIInChI=1S/C19H20N2/c1-3-15-6-4-8-18(13-15)20-14-16-9-10-19-17(12-16)7-5-11-21(19)2/h1,4,6,8-10,12-13,20H,5,7,11,14H2,2H3
InChIKeyXPWIATXCQKHHHK-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.66
Rot. Bonds3

About 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline

3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline (PubChem CID 62072233) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
PubChem CID62072233
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
SMILESC#Cc1cccc(NCc2ccc3c(c2)CCCN3C)c1
InChIInChI=1S/C19H20N2/c1-3-15-6-4-8-18(13-15)20-14-16-9-10-19-17(12-16)7-5-11-21(19)2/h1,4,6,8-10,12-13,20H,5,7,11,14H2,2H3
InChIKeyXPWIATXCQKHHHK-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.66
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

3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]benzonitrile
CID 62097365
3-chloro-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62097010
[3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]phenyl]methanol
CID 62096158
3-methoxy-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62096662
4-ethyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62097544
4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]phenol
CID 62094965
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline
CID 43803944
4-bromo-3-chloro-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 107619336
4-chloro-3-fluoro-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 63444151
N-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3,4-dihydro-2H-quinolin-6-amine
CID 82538771
3-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]benzamide
CID 62097018
2,4-dibromo-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 63427544

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline?
The IUPAC name of 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline (CID 62072233) is 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline?
The canonical SMILES for 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline is C#Cc1cccc(NCc2ccc3c(c2)CCCN3C)c1.
What is the InChIKey of 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline?
The InChIKey is XPWIATXCQKHHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2/c1-3-15-6-4-8-18(13-15)20-14-16-9-10-19-17(12-16)7-5-11-21(19)2/h1,4,6,8-10,12-13,20H,5,7,11,14H2,2H3.
What are the key properties of 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline?
3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline has a molecular weight of 276.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline is sourced from PubChem (CID 62072233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).