3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid

C14H21NO3 — CID 112518828

IUPAC3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C14H21NO3/c1-9(2)11-7-10(5-6-13(11)18-4)12(15-3)8-14(16)17/h5-7,9,12,15H,8H2,1-4H3,(H,16,17)
InChIKeyPOOROGGLRDCMMF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.55
Rot. Bonds6

About 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid

3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid (PubChem CID 112518828) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid
PubChem CID112518828
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid
SMILESCNC(CC(=O)O)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C14H21NO3/c1-9(2)11-7-10(5-6-13(11)18-4)12(15-3)8-14(16)17/h5-7,9,12,15H,8H2,1-4H3,(H,16,17)
InChIKeyPOOROGGLRDCMMF-UHFFFAOYSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-methoxy-3-propan-2-ylphenyl)-3-methylbutanoic acid
CID 116938153
3-(4-methoxy-3-propan-2-ylphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953316
N'-ethyl-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylethane-1,2-diamine
CID 116950303
3-(methylamino)-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112518832
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773
(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methanol
CID 116954636
N'-cyclopropyl-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylethane-1,2-diamine
CID 116950593
2-(4-methoxy-3-propan-2-ylphenyl)-2-(propan-2-ylamino)ethanol
CID 112512598
1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine
CID 116962055
2-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine
CID 112518271
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid?
The IUPAC name of 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid (CID 112518828) is 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid?
The canonical SMILES for 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid is CNC(CC(=O)O)c1ccc(OC)c(C(C)C)c1.
What is the InChIKey of 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid?
The InChIKey is POOROGGLRDCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)11-7-10(5-6-13(11)18-4)12(15-3)8-14(16)17/h5-7,9,12,15H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid?
3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 112518828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).