2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid

C14H20ClNO3 — CID 114319661

IUPAC2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(Cl)c1CNC(C)C)C(=O)O
InChIInChI=1S/C14H20ClNO3/c1-4-12(14(17)18)19-13-7-5-6-11(15)10(13)8-16-9(2)3/h5-7,9,12,16H,4,8H2,1-3H3,(H,17,18)
InChIKeyZQFZBQLAVNJWGF-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.08
Rot. Bonds7

About 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid

2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid (PubChem CID 114319661) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
PubChem CID114319661
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(Cl)c1CNC(C)C)C(=O)O
InChIInChI=1S/C14H20ClNO3/c1-4-12(14(17)18)19-13-7-5-6-11(15)10(13)8-16-9(2)3/h5-7,9,12,16H,4,8H2,1-3H3,(H,17,18)
InChIKeyZQFZBQLAVNJWGF-UHFFFAOYSA-N
XLogP3.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanamide
CID 114319688
ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 114319582
2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668928
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
CID 83036006
N-[[2-chloro-6-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 113276725
N-[[2-chloro-6-(4-chlorophenoxy)phenyl]methyl]propan-2-amine
CID 43282977
ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
CID 113276891
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
CID 114319727
2-[3-chloro-2-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 114318673
2-[(2-chloro-6-methoxyphenyl)methylamino]-3-methylbutanamide
CID 106344568

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid (CID 114319661) is 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid is CCC(Oc1cccc(Cl)c1CNC(C)C)C(=O)O.
What is the InChIKey of 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The InChIKey is ZQFZBQLAVNJWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-4-12(14(17)18)19-13-7-5-6-11(15)10(13)8-16-9(2)3/h5-7,9,12,16H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid has a molecular weight of 285.77 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 114319661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).