1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine

C12H18N2 — CID 55272095

IUPAC1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1CCN
InChIInChI=1S/C12H18N2/c1-2-5-12(14)11-7-4-3-6-10(11)8-9-13/h2-4,6-7,12H,1,5,8-9,13-14H2
InChIKeyGLBMEMRJRAOOQF-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.76
Rot. Bonds5

About 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine

1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine (PubChem CID 55272095) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine
PubChem CID55272095
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1CCN
InChIInChI=1S/C12H18N2/c1-2-5-12(14)11-7-4-3-6-10(11)8-9-13/h2-4,6-7,12H,1,5,8-9,13-14H2
InChIKeyGLBMEMRJRAOOQF-UHFFFAOYSA-N
XLogP1.76
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine 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

(1S)-1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55270848
1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55273070
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
CID 171253865
(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine
CID 171221750
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045
2-[2-(1-fluoro-2-methylpropyl)phenyl]ethanamine
CID 115020375
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine?
The IUPAC name of 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine (CID 55272095) is 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine is C=CCC(N)c1ccccc1CCN.
What is the InChIKey of 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine?
The InChIKey is GLBMEMRJRAOOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-5-12(14)11-7-4-3-6-10(11)8-9-13/h2-4,6-7,12H,1,5,8-9,13-14H2.
What are the key properties of 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine?
1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine has a molecular weight of 190.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 55272095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).