(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine

C12H17NO — CID 171221750

IUPAC(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccccc1OCC
InChIInChI=1S/C12H17NO/c1-3-7-11(13)10-8-5-6-9-12(10)14-4-2/h3,5-6,8-9,11H,1,4,7,13H2,2H3/t11-/m0/s1
InChIKeyCHYTUSAEHXUVMX-NSHDSACASA-N
MW191.27 g/mol
LogP2.66
Rot. Bonds5

About (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine

(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine (PubChem CID 171221750) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine
PubChem CID171221750
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccccc1OCC
InChIInChI=1S/C12H17NO/c1-3-7-11(13)10-8-5-6-9-12(10)14-4-2/h3,5-6,8-9,11H,1,4,7,13H2,2H3/t11-/m0/s1
InChIKeyCHYTUSAEHXUVMX-NSHDSACASA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethoxy)phenyl]but-3-en-1-amine
CID 116660305
(1S)-1-(2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171221746
(1R)-1-(2-ethoxyphenyl)-2-fluoroethanamine
CID 124705479
(1R)-1-[2-(ethoxymethoxy)phenyl]propan-1-amine
CID 65369462
1-(2-ethoxyphenyl)-3-methylpentan-1-amine
CID 115533625
(1S)-1-(4-methoxynaphthalen-1-yl)but-3-en-1-amine
CID 171232852
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
(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
(1R)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 63366086

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine (CID 171221750) is (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine is C=CC[C@H](N)c1ccccc1OCC.
What is the InChIKey of (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine?
The InChIKey is CHYTUSAEHXUVMX-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO/c1-3-7-11(13)10-8-5-6-9-12(10)14-4-2/h3,5-6,8-9,11H,1,4,7,13H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine?
(1S)-1-(2-ethoxyphenyl)but-3-en-1-amine has a molecular weight of 191.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-ethoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 171221750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).