ethane;2-[(2-methylquinolin-3-yl)methyl]aniline

C21H28N2 — CID 160973858

IUPACethane;2-[(2-methylquinolin-3-yl)methyl]aniline
SMILESCC.CC.Cc1nc2ccccc2cc1Cc1ccccc1N
InChIInChI=1S/C17H16N2.2C2H6/c1-12-15(10-13-6-2-4-8-16(13)18)11-14-7-3-5-9-17(14)19-12;2*1-2/h2-9,11H,10,18H2,1H3;2*1-2H3
InChIKeySYPKGAQOXBJDIN-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.77
Rot. Bonds2

About ethane;2-[(2-methylquinolin-3-yl)methyl]aniline

ethane;2-[(2-methylquinolin-3-yl)methyl]aniline (PubChem CID 160973858) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is ethane;2-[(2-methylquinolin-3-yl)methyl]aniline.

Molecular Properties

Compound Nameethane;2-[(2-methylquinolin-3-yl)methyl]aniline
PubChem CID160973858
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Nameethane;2-[(2-methylquinolin-3-yl)methyl]aniline
SMILESCC.CC.Cc1nc2ccccc2cc1Cc1ccccc1N
InChIInChI=1S/C17H16N2.2C2H6/c1-12-15(10-13-6-2-4-8-16(13)18)11-14-7-3-5-9-17(14)19-12;2*1-2/h2-9,11H,10,18H2,1H3;2*1-2H3
InChIKeySYPKGAQOXBJDIN-UHFFFAOYSA-N
XLogP5.77
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylquinolin-3-yl)aniline
CID 164679220
2-methyl-3-[(2-methylphenyl)methoxymethyl]quinoline
CID 132570720
acridine;2-methylaniline
CID 174440557
3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline
CID 101469679
acridine;ethane
CID 123684759
3-[(2-ethoxyphenyl)methyl]quinolin-2-amine;hydrochloride
CID 68554141
2-[(2-aminophenyl)methyl]aniline;aniline
CID 158811697
3-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methylquinoline
CID 143380656
ethane;2-ethylaniline
CID 90841248
3-(bromomethyl)-N-methyl-N-(2-methylphenyl)quinolin-2-amine
CID 107082571
3-tert-butyl-2-methylquinoline
CID 89390827
2-(aminomethyl)aniline;ethane
CID 90697767

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2-methylquinolin-3-yl)methyl]aniline?
The IUPAC name of ethane;2-[(2-methylquinolin-3-yl)methyl]aniline (CID 160973858) is ethane;2-[(2-methylquinolin-3-yl)methyl]aniline.
What is the SMILES notation for ethane;2-[(2-methylquinolin-3-yl)methyl]aniline?
The canonical SMILES for ethane;2-[(2-methylquinolin-3-yl)methyl]aniline is CC.CC.Cc1nc2ccccc2cc1Cc1ccccc1N.
What is the InChIKey of ethane;2-[(2-methylquinolin-3-yl)methyl]aniline?
The InChIKey is SYPKGAQOXBJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.2C2H6/c1-12-15(10-13-6-2-4-8-16(13)18)11-14-7-3-5-9-17(14)19-12;2*1-2/h2-9,11H,10,18H2,1H3;2*1-2H3.
What are the key properties of ethane;2-[(2-methylquinolin-3-yl)methyl]aniline?
ethane;2-[(2-methylquinolin-3-yl)methyl]aniline has a molecular weight of 308.47 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2-methylquinolin-3-yl)methyl]aniline is sourced from PubChem (CID 160973858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).