4-(3-methylbut-3-enyl)aniline

C11H15N — CID 126710999

IUPAC4-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCc1ccc(N)cc1
InChIInChI=1S/C11H15N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-8H,1,3-4,12H2,2H3
InChIKeyBJZMLOUQIRJVKN-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.78
Rot. Bonds3

About 4-(3-methylbut-3-enyl)aniline

4-(3-methylbut-3-enyl)aniline (PubChem CID 126710999) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 4-(3-methylbut-3-enyl)aniline.

Molecular Properties

Compound Name4-(3-methylbut-3-enyl)aniline
PubChem CID126710999
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name4-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCc1ccc(N)cc1
InChIInChI=1S/C11H15N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-8H,1,3-4,12H2,2H3
InChIKeyBJZMLOUQIRJVKN-UHFFFAOYSA-N
XLogP2.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbut-3-enyl)-4-prop-1-en-2-ylbenzene
CID 143231860
1-fluoro-4-(3-methylbut-3-enyl)benzene
CID 24721825
4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline
CID 145059876
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline
CID 143639409
but-2-enylbenzene;3-methylbut-3-enylbenzene
CID 157229371
1-(4-aminophenyl)hexan-3-one
CID 116605405
1,2-dichloro-4-(3-methylbut-3-enyl)benzene
CID 24722016
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
4-dodecylaniline;nonadecane
CID 155059812

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-enyl)aniline?
The IUPAC name of 4-(3-methylbut-3-enyl)aniline (CID 126710999) is 4-(3-methylbut-3-enyl)aniline.
What is the SMILES notation for 4-(3-methylbut-3-enyl)aniline?
The canonical SMILES for 4-(3-methylbut-3-enyl)aniline is C=C(C)CCc1ccc(N)cc1.
What is the InChIKey of 4-(3-methylbut-3-enyl)aniline?
The InChIKey is BJZMLOUQIRJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-8H,1,3-4,12H2,2H3.
What are the key properties of 4-(3-methylbut-3-enyl)aniline?
4-(3-methylbut-3-enyl)aniline has a molecular weight of 161.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enyl)aniline is sourced from PubChem (CID 126710999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).