(1R)-1-(3-ethylphenyl)but-3-en-1-amine

C12H17N — CID 55294318

IUPAC(1R)-1-(3-ethylphenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1cccc(CC)c1
InChIInChI=1S/C12H17N/c1-3-6-12(13)11-8-5-7-10(4-2)9-11/h3,5,7-9,12H,1,4,6,13H2,2H3/t12-/m1/s1
InChIKeyIVHABHXODCQVPF-GFCCVEGCSA-N
MW175.27 g/mol
LogP2.82
Rot. Bonds4

About (1R)-1-(3-ethylphenyl)but-3-en-1-amine

(1R)-1-(3-ethylphenyl)but-3-en-1-amine (PubChem CID 55294318) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (1R)-1-(3-ethylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(3-ethylphenyl)but-3-en-1-amine
PubChem CID55294318
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(1R)-1-(3-ethylphenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1cccc(CC)c1
InChIInChI=1S/C12H17N/c1-3-6-12(13)11-8-5-7-10(4-2)9-11/h3,5,7-9,12H,1,4,6,13H2,2H3/t12-/m1/s1
InChIKeyIVHABHXODCQVPF-GFCCVEGCSA-N
XLogP2.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
CID 171211217
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171198533
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637
1-(3-ethylphenyl)-3,4,4-trimethylpentan-1-amine
CID 105018666
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
2-ethyl-1-(3-ethylphenyl)butan-1-amine
CID 105018813
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
1-[3-(1-aminopropyl)phenyl]propan-1-amine
CID 20543882
1-(3-ethylphenyl)-2,3-dimethylbutan-1-amine
CID 105018856
(R)-cyclopropyl-(3-ethylphenyl)methanamine
CID 55277646

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-ethylphenyl)but-3-en-1-amine?
The IUPAC name of (1R)-1-(3-ethylphenyl)but-3-en-1-amine (CID 55294318) is (1R)-1-(3-ethylphenyl)but-3-en-1-amine.
What is the SMILES notation for (1R)-1-(3-ethylphenyl)but-3-en-1-amine?
The canonical SMILES for (1R)-1-(3-ethylphenyl)but-3-en-1-amine is C=CC[C@@H](N)c1cccc(CC)c1.
What is the InChIKey of (1R)-1-(3-ethylphenyl)but-3-en-1-amine?
The InChIKey is IVHABHXODCQVPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17N/c1-3-6-12(13)11-8-5-7-10(4-2)9-11/h3,5,7-9,12H,1,4,6,13H2,2H3/t12-/m1/s1.
What are the key properties of (1R)-1-(3-ethylphenyl)but-3-en-1-amine?
(1R)-1-(3-ethylphenyl)but-3-en-1-amine has a molecular weight of 175.27 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-ethylphenyl)but-3-en-1-amine is sourced from PubChem (CID 55294318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).