2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid

C13H17NO3 — CID 170487768

IUPAC2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(C=CCCN)c1
InChIInChI=1S/C13H17NO3/c1-17-12-6-5-11(9-13(15)16)10(8-12)4-2-3-7-14/h2,4-6,8H,3,7,9,14H2,1H3,(H,15,16)
InChIKeyLDPAOMYNQBQSRP-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.68
Rot. Bonds6

About 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid

2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid (PubChem CID 170487768) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid
PubChem CID170487768
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(C=CCCN)c1
InChIInChI=1S/C13H17NO3/c1-17-12-6-5-11(9-13(15)16)10(8-12)4-2-3-7-14/h2,4-6,8H,3,7,9,14H2,1H3,(H,15,16)
InChIKeyLDPAOMYNQBQSRP-UHFFFAOYSA-N
XLogP1.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminoethyl)-4-methoxyphenyl]acetic acid
CID 168876495
2-[2-(3-azidoprop-1-enyl)-4-methoxyphenyl]acetic acid
CID 169462559
2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
CID 169468368
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
CID 170487423
4-(2-chloro-5-methoxyphenyl)but-3-enoic acid
CID 85222099
(E)-5-(2,5-dimethoxyphenyl)pent-4-en-1-amine
CID 95444282
2-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453819
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
4-(2,5-dimethoxyphenyl)but-3-en-1-ol
CID 170476817
2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid (CID 170487768) is 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(C=CCCN)c1.
What is the InChIKey of 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid?
The InChIKey is LDPAOMYNQBQSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-12-6-5-11(9-13(15)16)10(8-12)4-2-3-7-14/h2,4-6,8H,3,7,9,14H2,1H3,(H,15,16).
What are the key properties of 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid?
2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 170487768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).