[(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate

C13H17NO2 — CID 174735111

IUPAC[(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)c1ccc(CN)cc1
InChIInChI=1S/C13H17NO2/c1-3-4-13(16-10(2)15)12-7-5-11(9-14)6-8-12/h3,5-8,13H,1,4,9,14H2,2H3/t13-/m1/s1
InChIKeySQPVVETWVYBPOF-CYBMUJFWSA-N
MW219.28 g/mol
LogP2.33
Rot. Bonds5

About [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate

[(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate (PubChem CID 174735111) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate
PubChem CID174735111
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)c1ccc(CN)cc1
InChIInChI=1S/C13H17NO2/c1-3-4-13(16-10(2)15)12-7-5-11(9-14)6-8-12/h3,5-8,13H,1,4,9,14H2,2H3/t13-/m1/s1
InChIKeySQPVVETWVYBPOF-CYBMUJFWSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
ethyl 2-[4-(aminomethyl)phenyl]pent-4-enoate
CID 151143887
[[4-(aminomethyl)phenyl]-[4-(3-hydroxypropyl)phenyl]methyl] acetate
CID 70522691
1-phenylbut-3-enyl carbamate
CID 126509930
1-(4-bromophenyl)but-3-enyl propanoate
CID 101494371
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate
CID 174916032
[4-(aminomethyl)phenyl] 2-acetyloxypropanoate
CID 91155705
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate?
The IUPAC name of [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate (CID 174735111) is [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate.
What is the SMILES notation for [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate?
The canonical SMILES for [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate is C=CC[C@@H](OC(C)=O)c1ccc(CN)cc1.
What is the InChIKey of [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate?
The InChIKey is SQPVVETWVYBPOF-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-4-13(16-10(2)15)12-7-5-11(9-14)6-8-12/h3,5-8,13H,1,4,9,14H2,2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate?
[(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate has a molecular weight of 219.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate is sourced from PubChem (CID 174735111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).