chloromethane;ethane;N-ethynyl-2-methylaniline

C12H18ClN — CID 143604778

IUPACchloromethane;ethane;N-ethynyl-2-methylaniline
SMILESC#CNc1ccccc1C.CC.CCl
InChIInChI=1S/C9H9N.C2H6.CH3Cl/c1-3-10-9-7-5-4-6-8(9)2;2*1-2/h1,4-7,10H,2H3;1-2H3;1H3
InChIKeyWIENKQNEJMNXHC-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.88
Rot. Bonds1

About chloromethane;ethane;N-ethynyl-2-methylaniline

chloromethane;ethane;N-ethynyl-2-methylaniline (PubChem CID 143604778) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is chloromethane;ethane;N-ethynyl-2-methylaniline.

Molecular Properties

Compound Namechloromethane;ethane;N-ethynyl-2-methylaniline
PubChem CID143604778
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Namechloromethane;ethane;N-ethynyl-2-methylaniline
SMILESC#CNc1ccccc1C.CC.CCl
InChIInChI=1S/C9H9N.C2H6.CH3Cl/c1-3-10-9-7-5-4-6-8(9)2;2*1-2/h1,4-7,10H,2H3;1-2H3;1H3
InChIKeyWIENKQNEJMNXHC-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(2-trimethylsilylethynyl)aniline
CID 140972791
ethane;N-ethenyl-2-methylaniline
CID 142183828
N,2-dimethylaniline
CID 163768915
ethane;1-ethynyl-2-methylbenzene
CID 142087520
acetaldehyde;N,2-dimethylaniline;ethane
CID 143317223
2-(2-methylanilino)acetonitrile
CID 28018
2-(2-chlorophenyl)-2-(2-methylanilino)propanamide
CID 60996305
ethane;1,2-xylene;dihydrochloride
CID 174677530
acetylene;1,2-xylene
CID 175515922
ethane;methane;pentakis(1,2-xylene)
CID 158909718
ethane;N-(2-methylphenyl)methanesulfonamide;molecular hydrogen
CID 143063933
1,2-xylene
CID 173422016

Frequently Asked Questions

What is the IUPAC name of chloromethane;ethane;N-ethynyl-2-methylaniline?
The IUPAC name of chloromethane;ethane;N-ethynyl-2-methylaniline (CID 143604778) is chloromethane;ethane;N-ethynyl-2-methylaniline.
What is the SMILES notation for chloromethane;ethane;N-ethynyl-2-methylaniline?
The canonical SMILES for chloromethane;ethane;N-ethynyl-2-methylaniline is C#CNc1ccccc1C.CC.CCl.
What is the InChIKey of chloromethane;ethane;N-ethynyl-2-methylaniline?
The InChIKey is WIENKQNEJMNXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C2H6.CH3Cl/c1-3-10-9-7-5-4-6-8(9)2;2*1-2/h1,4-7,10H,2H3;1-2H3;1H3.
What are the key properties of chloromethane;ethane;N-ethynyl-2-methylaniline?
chloromethane;ethane;N-ethynyl-2-methylaniline has a molecular weight of 211.74 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethane;N-ethynyl-2-methylaniline is sourced from PubChem (CID 143604778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).