N-but-3-yn-2-yl-2,6-dimethylaniline

C12H15N — CID 13071317

IUPACN-but-3-yn-2-yl-2,6-dimethylaniline
SMILESC#CC(C)Nc1c(C)cccc1C
InChIInChI=1S/C12H15N/c1-5-11(4)13-12-9(2)7-6-8-10(12)3/h1,6-8,11,13H,2-4H3
InChIKeyABXYTSMRTSIYJE-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.74
Rot. Bonds2

About N-but-3-yn-2-yl-2,6-dimethylaniline

N-but-3-yn-2-yl-2,6-dimethylaniline (PubChem CID 13071317) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2,6-dimethylaniline.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2,6-dimethylaniline
PubChem CID13071317
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC NameN-but-3-yn-2-yl-2,6-dimethylaniline
SMILESC#CC(C)Nc1c(C)cccc1C
InChIInChI=1S/C12H15N/c1-5-11(4)13-12-9(2)7-6-8-10(12)3/h1,6-8,11,13H,2-4H3
InChIKeyABXYTSMRTSIYJE-UHFFFAOYSA-N
XLogP2.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.74
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

N-but-3-yn-2-yl-2,3-dimethylbenzamide
CID 114389941
2-(2,6-dimethylanilino)-4-methylpentanenitrile
CID 82127098
N-but-3-yn-2-yl-3-iodo-4-methylaniline
CID 130498087
(2S)-2-(2,6-dimethylanilino)propanamide
CID 89462597
N-(1-methoxypropan-2-yl)-2,6-dimethylaniline
CID 10899497
5-[1-(2-chloro-6-methylanilino)ethyl]benzene-1,3-diol
CID 107706758
N-but-3-yn-2-ylpyrimidin-2-amine
CID 114382924
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
2-chloro-6-methyl-N-(1-pyridin-4-ylethyl)aniline
CID 66251849
N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline
CID 103585508
N-but-3-yn-2-ylpyridazin-3-amine
CID 114383010
3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2,6-dimethylaniline?
The IUPAC name of N-but-3-yn-2-yl-2,6-dimethylaniline (CID 13071317) is N-but-3-yn-2-yl-2,6-dimethylaniline.
What is the SMILES notation for N-but-3-yn-2-yl-2,6-dimethylaniline?
The canonical SMILES for N-but-3-yn-2-yl-2,6-dimethylaniline is C#CC(C)Nc1c(C)cccc1C.
What is the InChIKey of N-but-3-yn-2-yl-2,6-dimethylaniline?
The InChIKey is ABXYTSMRTSIYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-5-11(4)13-12-9(2)7-6-8-10(12)3/h1,6-8,11,13H,2-4H3.
What are the key properties of N-but-3-yn-2-yl-2,6-dimethylaniline?
N-but-3-yn-2-yl-2,6-dimethylaniline has a molecular weight of 173.26 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2,6-dimethylaniline is sourced from PubChem (CID 13071317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).