3-(1-aminobut-3-enyl)-5-methylaniline

C11H16N2 — CID 130059672

IUPAC3-(1-aminobut-3-enyl)-5-methylaniline
SMILESC=CCC(N)c1cc(C)cc(N)c1
InChIInChI=1S/C11H16N2/c1-3-4-11(13)9-5-8(2)6-10(12)7-9/h3,5-7,11H,1,4,12-13H2,2H3
InChIKeyTUXCZGVJEVSJPR-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.15
Rot. Bonds3

About 3-(1-aminobut-3-enyl)-5-methylaniline

3-(1-aminobut-3-enyl)-5-methylaniline (PubChem CID 130059672) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(1-aminobut-3-enyl)-5-methylaniline.

Molecular Properties

Compound Name3-(1-aminobut-3-enyl)-5-methylaniline
PubChem CID130059672
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-(1-aminobut-3-enyl)-5-methylaniline
SMILESC=CCC(N)c1cc(C)cc(N)c1
InChIInChI=1S/C11H16N2/c1-3-4-11(13)9-5-8(2)6-10(12)7-9/h3,5-7,11H,1,4,12-13H2,2H3
InChIKeyTUXCZGVJEVSJPR-UHFFFAOYSA-N
XLogP2.15
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-aminobut-3-enyl)-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline
CID 131172310
amino-(3-amino-5-methylphenyl)methanol
CID 57041170
1-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
4-[(1S)-1-aminobut-3-enyl]-2,6-diiodophenol
CID 130731072
(1S)-1-(3,5-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171222077
2-amino-2-(3,5-dimethylphenyl)ethanol
CID 60756661
1-amino-1-(3-amino-5-methylphenyl)propan-2-ol
CID 130002019
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine
CID 130739983
3-(1-aminobut-3-enyl)-5-methylpyridin-2-amine
CID 55291746
(1S)-1-(6-fluoro-5-methyl-3-pyridinyl)but-3-en-1-amine
CID 130673428
1,2-bis(3,5-dimethylphenyl)ethanamine
CID 55096005

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminobut-3-enyl)-5-methylaniline?
The IUPAC name of 3-(1-aminobut-3-enyl)-5-methylaniline (CID 130059672) is 3-(1-aminobut-3-enyl)-5-methylaniline.
What is the SMILES notation for 3-(1-aminobut-3-enyl)-5-methylaniline?
The canonical SMILES for 3-(1-aminobut-3-enyl)-5-methylaniline is C=CCC(N)c1cc(C)cc(N)c1.
What is the InChIKey of 3-(1-aminobut-3-enyl)-5-methylaniline?
The InChIKey is TUXCZGVJEVSJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-4-11(13)9-5-8(2)6-10(12)7-9/h3,5-7,11H,1,4,12-13H2,2H3.
What are the key properties of 3-(1-aminobut-3-enyl)-5-methylaniline?
3-(1-aminobut-3-enyl)-5-methylaniline has a molecular weight of 176.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminobut-3-enyl)-5-methylaniline is sourced from PubChem (CID 130059672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).