(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid

C20H25NO4 — CID 70806404

IUPAC(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
SMILESCC[C@@H](Oc1cccc(CNCCCOc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25NO4/c1-2-19(20(22)23)25-18-11-6-8-16(14-18)15-21-12-7-13-24-17-9-4-3-5-10-17/h3-6,8-11,14,19,21H,2,7,12-13,15H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyMSIIMLWVXDBMKH-LJQANCHMSA-N
MW343.42 g/mol
LogP3.49
Rot. Bonds11

About (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid

(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid (PubChem CID 70806404) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
PubChem CID70806404
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
SMILESCC[C@@H](Oc1cccc(CNCCCOc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25NO4/c1-2-19(20(22)23)25-18-11-6-8-16(14-18)15-21-12-7-13-24-17-9-4-3-5-10-17/h3-6,8-11,14,19,21H,2,7,12-13,15H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyMSIIMLWVXDBMKH-LJQANCHMSA-N
XLogP3.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(2-phenoxyethylamino)ethyl]phenoxy]butanoic acid
CID 70806504
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
2-[3-[2-[3-(4-methoxyphenoxy)propylamino]ethyl]phenoxy]butanoic acid
CID 70806499
2-[3-[[3-(2-phenyl-1,3-dioxolan-2-yl)propylamino]methyl]phenoxy]butanoic acid
CID 66875886
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
CID 70806450
ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
CID 70806375
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
CID 70806512
2-[2-(benzylamino)ethoxy]butanoic acid
CID 82353059
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
N-[(3-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208880

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid (CID 70806404) is (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid is CC[C@@H](Oc1cccc(CNCCCOc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid?
The InChIKey is MSIIMLWVXDBMKH-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25NO4/c1-2-19(20(22)23)25-18-11-6-8-16(14-18)15-21-12-7-13-24-17-9-4-3-5-10-17/h3-6,8-11,14,19,21H,2,7,12-13,15H2,1H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid?
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 70806404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).