3-ethynyl-N-methyl-N-(methylideneamino)aniline

C10H10N2 — CID 144793198

IUPAC3-ethynyl-N-methyl-N-(methylideneamino)aniline
SMILESC#Cc1cccc(N(C)N=C)c1
InChIInChI=1S/C10H10N2/c1-4-9-6-5-7-10(8-9)12(3)11-2/h1,5-8H,2H2,3H3
InChIKeyRTCYOCVOURVTQJ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.72
Rot. Bonds2

About 3-ethynyl-N-methyl-N-(methylideneamino)aniline

3-ethynyl-N-methyl-N-(methylideneamino)aniline (PubChem CID 144793198) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-ethynyl-N-methyl-N-(methylideneamino)aniline.

Molecular Properties

Compound Name3-ethynyl-N-methyl-N-(methylideneamino)aniline
PubChem CID144793198
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name3-ethynyl-N-methyl-N-(methylideneamino)aniline
SMILESC#Cc1cccc(N(C)N=C)c1
InChIInChI=1S/C10H10N2/c1-4-9-6-5-7-10(8-9)12(3)11-2/h1,5-8H,2H2,3H3
InChIKeyRTCYOCVOURVTQJ-UHFFFAOYSA-N
XLogP1.72
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-methyl-N-(methylideneamino)aniline?
The IUPAC name of 3-ethynyl-N-methyl-N-(methylideneamino)aniline (CID 144793198) is 3-ethynyl-N-methyl-N-(methylideneamino)aniline.
What is the SMILES notation for 3-ethynyl-N-methyl-N-(methylideneamino)aniline?
The canonical SMILES for 3-ethynyl-N-methyl-N-(methylideneamino)aniline is C#Cc1cccc(N(C)N=C)c1.
What is the InChIKey of 3-ethynyl-N-methyl-N-(methylideneamino)aniline?
The InChIKey is RTCYOCVOURVTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c1-4-9-6-5-7-10(8-9)12(3)11-2/h1,5-8H,2H2,3H3.
What are the key properties of 3-ethynyl-N-methyl-N-(methylideneamino)aniline?
3-ethynyl-N-methyl-N-(methylideneamino)aniline has a molecular weight of 158.20 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-methyl-N-(methylideneamino)aniline is sourced from PubChem (CID 144793198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).