2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid

C13H16ClNO3 — CID 170496591

IUPAC2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid
SMILESCNCCC=Cc1ccc(Cl)cc1OCC(=O)O
InChIInChI=1S/C13H16ClNO3/c1-15-7-3-2-4-10-5-6-11(14)8-12(10)18-9-13(16)17/h2,4-6,8,15H,3,7,9H2,1H3,(H,16,17)
InChIKeyBEVXBIGLULXQKW-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.43
Rot. Bonds7

About 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid

2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid (PubChem CID 170496591) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid
PubChem CID170496591
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid
SMILESCNCCC=Cc1ccc(Cl)cc1OCC(=O)O
InChIInChI=1S/C13H16ClNO3/c1-15-7-3-2-4-10-5-6-11(14)8-12(10)18-9-13(16)17/h2,4-6,8,15H,3,7,9H2,1H3,(H,16,17)
InChIKeyBEVXBIGLULXQKW-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
4-chloro-2-[4-(methylamino)but-1-enyl]aniline
CID 170495448
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid
CID 170499701
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
CID 170500761
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid
CID 170810348
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496648
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
CID 170488539
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid (CID 170496591) is 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid is CNCCC=Cc1ccc(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid?
The InChIKey is BEVXBIGLULXQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-15-7-3-2-4-10-5-6-11(14)8-12(10)18-9-13(16)17/h2,4-6,8,15H,3,7,9H2,1H3,(H,16,17).
What are the key properties of 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid?
2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid has a molecular weight of 269.73 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 170496591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).