2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid

C12H16ClNO3 — CID 102535929

IUPAC2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
SMILESCC(C)NCc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C12H16ClNO3/c1-8(2)14-6-9-5-10(13)3-4-11(9)17-7-12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyBEPQOAFEGATYST-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.30
Rot. Bonds6

About 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid

2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid (PubChem CID 102535929) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
PubChem CID102535929
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
SMILESCC(C)NCc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C12H16ClNO3/c1-8(2)14-6-9-5-10(13)3-4-11(9)17-7-12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyBEPQOAFEGATYST-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 79167603
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]acetic acid
CID 102535926
N-[(2-butoxy-5-chlorophenyl)methyl]propan-2-amine
CID 43278029
N-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]propan-2-amine
CID 54939567
N-[[5-chloro-2-(2-methylbutoxy)phenyl]methyl]propan-2-amine
CID 63501502
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
CID 62310320
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-propylpropanamide
CID 43278038
N-[[5-chloro-2-(2-propylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106722012
propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
CID 63057900
2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527646

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid (CID 102535929) is 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid is CC(C)NCc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid?
The InChIKey is BEPQOAFEGATYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(2)14-6-9-5-10(13)3-4-11(9)17-7-12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid?
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid has a molecular weight of 257.72 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid is sourced from PubChem (CID 102535929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).