2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid

C12H16ClNO3 — CID 64661993

IUPAC2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
SMILESCCC(Oc1ccc(CCN)cc1Cl)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-2-10(12(15)16)17-11-4-3-8(5-6-14)7-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyULSWOYDIIZAOIO-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid

2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid (PubChem CID 64661993) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
PubChem CID64661993
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
SMILESCCC(Oc1ccc(CCN)cc1Cl)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-2-10(12(15)16)17-11-4-3-8(5-6-14)7-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyULSWOYDIIZAOIO-UHFFFAOYSA-N
XLogP2.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid
CID 64669712
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667928
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
2-[2-chloro-4-(ethylaminomethyl)phenoxy]butanamide
CID 55132192
ethyl 2-[5-(2-aminoethyl)-2-methoxyphenoxy]butanoate
CID 64660568
ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
CID 64662197
2-(4-but-3-en-2-yloxy-3-chlorophenyl)ethanamine
CID 62384351
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
2-[1-(2-aminoethyl)naphthalen-2-yl]oxybutanoic acid
CID 64663403

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid?
The IUPAC name of 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid (CID 64661993) is 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid.
What is the SMILES notation for 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid?
The canonical SMILES for 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid is CCC(Oc1ccc(CCN)cc1Cl)C(=O)O.
What is the InChIKey of 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid?
The InChIKey is ULSWOYDIIZAOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-10(12(15)16)17-11-4-3-8(5-6-14)7-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid?
2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid is sourced from PubChem (CID 64661993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).