2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid

C16H25NO4 — CID 83034354

IUPAC2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(OC)cc1CNC(C)C)C(=O)O
InChIInChI=1S/C16H25NO4/c1-5-6-15(16(18)19)21-14-8-7-13(20-4)9-12(14)10-17-11(2)3/h7-9,11,15,17H,5-6,10H2,1-4H3,(H,18,19)
InChIKeyVYCCJBODDANFDQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.83
Rot. Bonds9

About 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid

2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid (PubChem CID 83034354) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
PubChem CID83034354
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(OC)cc1CNC(C)C)C(=O)O
InChIInChI=1S/C16H25NO4/c1-5-6-15(16(18)19)21-14-8-7-13(20-4)9-12(14)10-17-11(2)3/h7-9,11,15,17H,5-6,10H2,1-4H3,(H,18,19)
InChIKeyVYCCJBODDANFDQ-UHFFFAOYSA-N
XLogP2.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83037173
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941
2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanamide
CID 62899630
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83035506
2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048
2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668928
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038309
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303
N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
CID 83038950

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid?
The IUPAC name of 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid (CID 83034354) is 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid?
The canonical SMILES for 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid is CCCC(Oc1ccc(OC)cc1CNC(C)C)C(=O)O.
What is the InChIKey of 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid?
The InChIKey is VYCCJBODDANFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-6-15(16(18)19)21-14-8-7-13(20-4)9-12(14)10-17-11(2)3/h7-9,11,15,17H,5-6,10H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid?
2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 83034354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).