2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid

C13H16ClNO2 — CID 114473132

IUPAC2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
SMILESC=C(C)CCN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-10(2)7-8-15(9-13(16)17)12-5-3-11(14)4-6-12/h3-6H,1,7-9H2,2H3,(H,16,17)
InChIKeyPAQCYPOYOLTKAV-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.20
Rot. Bonds6

About 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid

2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid (PubChem CID 114473132) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
PubChem CID114473132
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
SMILESC=C(C)CCN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-10(2)7-8-15(9-13(16)17)12-5-3-11(14)4-6-12/h3-6H,1,7-9H2,2H3,(H,16,17)
InChIKeyPAQCYPOYOLTKAV-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.20
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

2-(4-chloro-N-[3-(methylamino)-3-oxopropyl]anilino)acetic acid
CID 62324660
2-[4-chloro-N-(2-methylidenebutyl)anilino]acetic acid
CID 66045975
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633
2-(N-(2-amino-2-oxoethyl)-4-chloroanilino)acetic acid
CID 60834959
2-[4-chloro-N-(2-pyridin-4-ylethyl)anilino]acetic acid
CID 60892663
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
3-[4-butyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319541
2-[4-chloro-N-(2-thiophen-2-ylethyl)anilino]acetic acid
CID 63775345

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid (CID 114473132) is 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid is C=C(C)CCN(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid?
The InChIKey is PAQCYPOYOLTKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10(2)7-8-15(9-13(16)17)12-5-3-11(14)4-6-12/h3-6H,1,7-9H2,2H3,(H,16,17).
What are the key properties of 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid?
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid has a molecular weight of 253.73 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid is sourced from PubChem (CID 114473132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).