2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid

C14H21NO4 — CID 83037676

IUPAC2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid
SMILESCCCC(Oc1ccc([C@H](C)N)cc1OC)C(=O)O
InChIInChI=1S/C14H21NO4/c1-4-5-12(14(16)17)19-11-7-6-10(9(2)15)8-13(11)18-3/h6-9,12H,4-5,15H2,1-3H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyRTDZBBDDOGJUKB-QHGLUPRGSA-N
MW267.33 g/mol
LogP2.35
Rot. Bonds7

About 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid

2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid (PubChem CID 83037676) has the molecular formula C14H21NO4 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid
PubChem CID83037676
Molecular FormulaC14H21NO4
Molecular Weight267.33 g/mol
Exact Mass267.15
IUPAC Name2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid
SMILESCCCC(Oc1ccc([C@H](C)N)cc1OC)C(=O)O
InChIInChI=1S/C14H21NO4/c1-4-5-12(14(16)17)19-11-7-6-10(9(2)15)8-13(11)18-3/h6-9,12H,4-5,15H2,1-3H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyRTDZBBDDOGJUKB-QHGLUPRGSA-N
XLogP2.35
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-aminopropyl)-2-methoxyphenoxy]pentanoic acid
CID 83049966
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
CID 55189911
4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 78996903
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178
2-(4-carbamothioyl-2-methoxyphenoxy)pentanoic acid
CID 83041877
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83035506
methyl 2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]propanoate
CID 63366880
(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanamine
CID 30078360
2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid?
The IUPAC name of 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid (CID 83037676) is 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid?
The canonical SMILES for 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid is CCCC(Oc1ccc([C@H](C)N)cc1OC)C(=O)O.
What is the InChIKey of 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid?
The InChIKey is RTDZBBDDOGJUKB-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-5-12(14(16)17)19-11-7-6-10(9(2)15)8-13(11)18-3/h6-9,12H,4-5,15H2,1-3H3,(H,16,17)/t9-,12?/m0/s1.
What are the key properties of 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid?
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]pentanoic acid is sourced from PubChem (CID 83037676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).