1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone

C13H17NO2 — CID 170487445

IUPAC1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C=CCCN
InChIInChI=1S/C13H17NO2/c1-10(15)11-6-7-13(16-2)12(9-11)5-3-4-8-14/h3,5-7,9H,4,8,14H2,1-2H3
InChIKeyPOOPANDHUGQGMW-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.26
Rot. Bonds5

About 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone

1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone (PubChem CID 170487445) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
PubChem CID170487445
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C=CCCN
InChIInChI=1S/C13H17NO2/c1-10(15)11-6-7-13(16-2)12(9-11)5-3-4-8-14/h3,5-7,9H,4,8,14H2,1-2H3
InChIKeyPOOPANDHUGQGMW-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170480650
1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone
CID 170487216
(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
CID 170798767
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
CID 169478133
N-[4-methoxy-3-[(E)-5-oxohex-1-enyl]phenyl]acetamide
CID 98017113
9H-fluoren-9-ylmethyl N-[3-(5-acetyl-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169470090
(E)-5-(2,5-dimethoxyphenyl)pent-4-en-1-amine
CID 95444282

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone (CID 170487445) is 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1C=CCCN.
What is the InChIKey of 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone?
The InChIKey is POOPANDHUGQGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)11-6-7-13(16-2)12(9-11)5-3-4-8-14/h3,5-7,9H,4,8,14H2,1-2H3.
What are the key properties of 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone?
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone has a molecular weight of 219.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 170487445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).