3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid

C17H24ClNO3 — CID 122046921

IUPAC3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cc(Cl)ccc1OC1CCCC1)C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-12(17(20)21)10-19(2)11-13-9-14(18)7-8-16(13)22-15-5-3-4-6-15/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,20,21)
InChIKeyAHEXWCWTCGCWTI-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.81
Rot. Bonds7

About 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122046921) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID122046921
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cc(Cl)ccc1OC1CCCC1)C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-12(17(20)21)10-19(2)11-13-9-14(18)7-8-16(13)22-15-5-3-4-6-15/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,20,21)
InChIKeyAHEXWCWTCGCWTI-UHFFFAOYSA-N
XLogP3.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
CID 122036987
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
4-chloro-2-(chloromethyl)-1-cyclopentyloxybenzene
CID 43141955
1-(5-chloro-2-cycloheptyloxyphenyl)propan-2-amine
CID 82922401
2-[(2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
CID 122036930
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
2-(5-chloro-2-cyclohexyloxyphenyl)ethanamine
CID 54931099
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127005
3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000764
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid (CID 122046921) is 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1cc(Cl)ccc1OC1CCCC1)C(=O)O.
What is the InChIKey of 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is AHEXWCWTCGCWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-12(17(20)21)10-19(2)11-13-9-14(18)7-8-16(13)22-15-5-3-4-6-15/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 325.84 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122046921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).