2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid

C14H19F2NO4 — CID 65054789

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(OC)c(OC(F)F)c1)C(=O)O
InChIInChI=1S/C14H19F2NO4/c1-3-4-10(13(18)19)17-8-9-5-6-11(20-2)12(7-9)21-14(15)16/h5-7,10,14,17H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyIWYVWFJGRAIDJI-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.64
Rot. Bonds9

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid (PubChem CID 65054789) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
PubChem CID65054789
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(OC)c(OC(F)F)c1)C(=O)O
InChIInChI=1S/C14H19F2NO4/c1-3-4-10(13(18)19)17-8-9-5-6-11(20-2)12(7-9)21-14(15)16/h5-7,10,14,17H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyIWYVWFJGRAIDJI-UHFFFAOYSA-N
XLogP2.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]hexan-3-amine
CID 62118157
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796576
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylpropanamide
CID 61057407
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
(2R)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]butan-1-ol
CID 28723108
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-[(2-methoxy-5-methylphenyl)methylamino]pentanoic acid
CID 43631579

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid (CID 65054789) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid is CCCC(NCc1ccc(OC)c(OC(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid?
The InChIKey is IWYVWFJGRAIDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4/c1-3-4-10(13(18)19)17-8-9-5-6-11(20-2)12(7-9)21-14(15)16/h5-7,10,14,17H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid has a molecular weight of 303.31 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid is sourced from PubChem (CID 65054789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).