4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid

C14H20ClNO3 — CID 117460388

IUPAC4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
SMILESCOc1c(Cl)cc(C(C)C)cc1C(N)CCC(=O)O
InChIInChI=1S/C14H20ClNO3/c1-8(2)9-6-10(12(16)4-5-13(17)18)14(19-3)11(15)7-9/h6-8,12H,4-5,16H2,1-3H3,(H,17,18)
InChIKeyXURUYQWPCYCVQX-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.34
Rot. Bonds6

About 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid

4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid (PubChem CID 117460388) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
PubChem CID117460388
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
SMILESCOc1c(Cl)cc(C(C)C)cc1C(N)CCC(=O)O
InChIInChI=1S/C14H20ClNO3/c1-8(2)9-6-10(12(16)4-5-13(17)18)14(19-3)11(15)7-9/h6-8,12H,4-5,16H2,1-3H3,(H,17,18)
InChIKeyXURUYQWPCYCVQX-UHFFFAOYSA-N
XLogP3.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanol
CID 84692296
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid (CID 117460388) is 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid is COc1c(Cl)cc(C(C)C)cc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The InChIKey is XURUYQWPCYCVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-8(2)9-6-10(12(16)4-5-13(17)18)14(19-3)11(15)7-9/h6-8,12H,4-5,16H2,1-3H3,(H,17,18).
What are the key properties of 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid?
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid has a molecular weight of 285.77 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 117460388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).