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

C16H22ClNO3 — CID 122036987

IUPAC2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Cl)ccc1OC1CCCC1
InChIInChI=1S/C16H22ClNO3/c1-11(16(19)20)18(2)10-12-9-13(17)7-8-15(12)21-14-5-3-4-6-14/h7-9,11,14H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyCSMHVBHLPGMZBV-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.57
Rot. Bonds6

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

2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid (PubChem CID 122036987) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
PubChem CID122036987
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(Cl)ccc1OC1CCCC1
InChIInChI=1S/C16H22ClNO3/c1-11(16(19)20)18(2)10-12-9-13(17)7-8-15(12)21-14-5-3-4-6-14/h7-9,11,14H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyCSMHVBHLPGMZBV-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
CID 122036930
3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046921
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
1-(5-chloro-2-cycloheptyloxyphenyl)propan-2-amine
CID 82922401
4-chloro-2-(chloromethyl)-1-cyclopentyloxybenzene
CID 43141955
(2R)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-cyclopropylpropanamide
CID 9136796
5-chloro-2-cyclohexyloxybenzoic acid
CID 43141867
2-(5-chloro-2-cyclohexyloxyphenyl)ethanamine
CID 54931099
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78820444
4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127005
(2S)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 9137098
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 122036939

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid (CID 122036987) is 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(Cl)ccc1OC1CCCC1.
What is the InChIKey of 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid?
The InChIKey is CSMHVBHLPGMZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(16(19)20)18(2)10-12-9-13(17)7-8-15(12)21-14-5-3-4-6-14/h7-9,11,14H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid?
2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).