4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid

C18H26ClNO3 — CID 122127005

IUPAC4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cc(Cl)ccc1OC1CCCC1)C(=O)O
InChIInChI=1S/C18H26ClNO3/c1-18(2,17(21)22)9-10-20-12-13-11-14(19)7-8-16(13)23-15-5-3-4-6-15/h7-8,11,15,20H,3-6,9-10,12H2,1-2H3,(H,21,22)
InChIKeyWRCCRMMUWCPOJY-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.25
Rot. Bonds8

About 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127005) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127005
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cc(Cl)ccc1OC1CCCC1)C(=O)O
InChIInChI=1S/C18H26ClNO3/c1-18(2,17(21)22)9-10-20-12-13-11-14(19)7-8-16(13)23-15-5-3-4-6-15/h7-8,11,15,20H,3-6,9-10,12H2,1-2H3,(H,21,22)
InChIKeyWRCCRMMUWCPOJY-UHFFFAOYSA-N
XLogP4.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]ethanol
CID 111470408
N-[[5-chloro-2-(4-methylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64748066
4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127365
4-chloro-2-(chloromethyl)-1-cyclopentyloxybenzene
CID 43141955
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
CID 122036987
N-[(5-chloro-2-methoxyphenyl)methyl]-2-cyclohexylethanamine
CID 63450398
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433
3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046921
1-(5-chloro-2-cyclopentyloxyphenyl)-N-[(4-methoxyoxan-4-yl)methyl]methanamine
CID 126776256
4-chloro-2-cyclobutyloxy-1-cyclopentyloxybenzene
CID 90887277
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122127005) is 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1cc(Cl)ccc1OC1CCCC1)C(=O)O.
What is the InChIKey of 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is WRCCRMMUWCPOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-18(2,17(21)22)9-10-20-12-13-11-14(19)7-8-16(13)23-15-5-3-4-6-15/h7-8,11,15,20H,3-6,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 339.86 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).