3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid

C15H22ClNO3 — CID 79628830

IUPAC3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)NCc1ccc(OCC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-10(2)17-8-11-5-6-13(12(16)7-11)20-9-15(3,4)14(18)19/h5-7,10,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyJPKZIYJMCIMCEK-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.33
Rot. Bonds7

About 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid

3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79628830) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID79628830
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)NCc1ccc(OCC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-10(2)17-8-11-5-6-13(12(16)7-11)20-9-15(3,4)14(18)19/h5-7,10,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyJPKZIYJMCIMCEK-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79629204
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylpropanamide
CID 62626638
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988425
N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine
CID 103409034
N-[[3-chloro-4-(cyclobutylmethoxy)phenyl]methyl]propan-2-amine
CID 65459381
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 79630272
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624025

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid (CID 79628830) is 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid is CC(C)NCc1ccc(OCC(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is JPKZIYJMCIMCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-10(2)17-8-11-5-6-13(12(16)7-11)20-9-15(3,4)14(18)19/h5-7,10,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 299.80 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79628830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).