2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid

C14H19NO2 — CID 106188818

IUPAC2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid
SMILESCC(C)=CCNCc1ccccc1CC(=O)O
InChIInChI=1S/C14H19NO2/c1-11(2)7-8-15-10-13-6-4-3-5-12(13)9-14(16)17/h3-7,15H,8-10H2,1-2H3,(H,16,17)
InChIKeyVPGLCLORXXXUFI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.37
Rot. Bonds6

About 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid

2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid (PubChem CID 106188818) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid
PubChem CID106188818
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid
SMILESCC(C)=CCNCc1ccccc1CC(=O)O
InChIInChI=1S/C14H19NO2/c1-11(2)7-8-15-10-13-6-4-3-5-12(13)9-14(16)17/h3-7,15H,8-10H2,1-2H3,(H,16,17)
InChIKeyVPGLCLORXXXUFI-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-methylbut-2-en-1-amine;hydrobromide
CID 173401181
2-[2-(aminomethyl)phenyl]-N-(3-methylbut-2-enyl)acetamide
CID 106186730
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
(Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid
CID 103231830
2-[2-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 115461449
CID 172781001
CID 172781001
CID 172781038
CID 172781038
3-[(3-methylbut-2-enylamino)methyl]-1H-quinolin-2-one
CID 103527928
6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
CID 106190462
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile
CID 106188268
2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
CID 81318038

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid (CID 106188818) is 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid is CC(C)=CCNCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid?
The InChIKey is VPGLCLORXXXUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(2)7-8-15-10-13-6-4-3-5-12(13)9-14(16)17/h3-7,15H,8-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid?
2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid has a molecular weight of 233.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylbut-2-enylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 106188818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).