but-1-yne;3-methylaniline

C11H15N — CID 158449016

IUPACbut-1-yne;3-methylaniline
SMILESC#CCC.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C4H6/c1-6-3-2-4-7(8)5-6;1-3-4-2/h2-5H,8H2,1H3;1H,4H2,2H3
InChIKeyHDTBMJGQQPASDZ-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.61
Rot. Bonds

About but-1-yne;3-methylaniline

but-1-yne;3-methylaniline (PubChem CID 158449016) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is but-1-yne;3-methylaniline.

Molecular Properties

Compound Namebut-1-yne;3-methylaniline
PubChem CID158449016
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Namebut-1-yne;3-methylaniline
SMILESC#CCC.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C4H6/c1-6-3-2-4-7(8)5-6;1-3-4-2/h2-5H,8H2,1H3;1H,4H2,2H3
InChIKeyHDTBMJGQQPASDZ-UHFFFAOYSA-N
XLogP2.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylaniline
CID 7934
3-methylaniline chloride
CID 23334103
ethane;ethene;3-methylaniline
CID 145478894
aniline;3-methylaniline
CID 70490422
but-1-yne;toluene
CID 160606146
ethanol;formaldehyde;3-methylaniline;molecular hydrogen
CID 144555408
3-methylaniline;sulfurous acid
CID 70507221
benzene-1,2-dicarbonitrile;3-methylaniline
CID 175575510
ethane;propane;1,3-xylene
CID 144528046
acetic acid;ethane;3-methylaniline
CID 142238928
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
cyclohexane;3-methylaniline;2-methylbutanal;propane
CID 142171547

Frequently Asked Questions

What is the IUPAC name of but-1-yne;3-methylaniline?
The IUPAC name of but-1-yne;3-methylaniline (CID 158449016) is but-1-yne;3-methylaniline.
What is the SMILES notation for but-1-yne;3-methylaniline?
The canonical SMILES for but-1-yne;3-methylaniline is C#CCC.Cc1cccc(N)c1.
What is the InChIKey of but-1-yne;3-methylaniline?
The InChIKey is HDTBMJGQQPASDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C4H6/c1-6-3-2-4-7(8)5-6;1-3-4-2/h2-5H,8H2,1H3;1H,4H2,2H3.
What are the key properties of but-1-yne;3-methylaniline?
but-1-yne;3-methylaniline has a molecular weight of 161.25 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;3-methylaniline is sourced from PubChem (CID 158449016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).