2-but-1-ynyl-N,6-dimethylaniline

C12H15N — CID 141235569

IUPAC2-but-1-ynyl-N,6-dimethylaniline
SMILESCCC#Cc1cccc(C)c1NC
InChIInChI=1S/C12H15N/c1-4-5-8-11-9-6-7-10(2)12(11)13-3/h6-7,9,13H,4H2,1-3H3
InChIKeyPJTVALXFEYLJOR-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.80
Rot. Bonds1

About 2-but-1-ynyl-N,6-dimethylaniline

2-but-1-ynyl-N,6-dimethylaniline (PubChem CID 141235569) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-but-1-ynyl-N,6-dimethylaniline.

Molecular Properties

Compound Name2-but-1-ynyl-N,6-dimethylaniline
PubChem CID141235569
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-but-1-ynyl-N,6-dimethylaniline
SMILESCCC#Cc1cccc(C)c1NC
InChIInChI=1S/C12H15N/c1-4-5-8-11-9-6-7-10(2)12(11)13-3/h6-7,9,13H,4H2,1-3H3
InChIKeyPJTVALXFEYLJOR-UHFFFAOYSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.80
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

3-but-1-ynyl-2-methylphenol
CID 67543871
(3-but-1-ynyl-2-methylphenyl)methanamine
CID 89100062
1-but-1-ynyl-2,4-dimethylbenzene
CID 145401226
2-fluoro-N,6-dimethylaniline;hydrochloride
CID 167737520
1-but-1-ynyl-2-fluoro-3-(trifluoromethyl)benzene
CID 91031611
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
1-but-1-ynyl-4-ethyl-2-methylbenzene
CID 145401256
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
2-(diethylamino)acetaldehyde;N,2,6-trimethylaniline
CID 145241841
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
2-isocyanato-N,6-dimethylaniline
CID 169353339
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207

Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynyl-N,6-dimethylaniline?
The IUPAC name of 2-but-1-ynyl-N,6-dimethylaniline (CID 141235569) is 2-but-1-ynyl-N,6-dimethylaniline.
What is the SMILES notation for 2-but-1-ynyl-N,6-dimethylaniline?
The canonical SMILES for 2-but-1-ynyl-N,6-dimethylaniline is CCC#Cc1cccc(C)c1NC.
What is the InChIKey of 2-but-1-ynyl-N,6-dimethylaniline?
The InChIKey is PJTVALXFEYLJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-4-5-8-11-9-6-7-10(2)12(11)13-3/h6-7,9,13H,4H2,1-3H3.
What are the key properties of 2-but-1-ynyl-N,6-dimethylaniline?
2-but-1-ynyl-N,6-dimethylaniline has a molecular weight of 173.26 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-N,6-dimethylaniline is sourced from PubChem (CID 141235569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).