2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid

C12H16ClNO3 — CID 83036006

IUPAC2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
SMILESCCCC(Oc1cccc(Cl)c1CN)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-2-4-11(12(15)16)17-10-6-3-5-9(13)8(10)7-14/h3,5-6,11H,2,4,7,14H2,1H3,(H,15,16)
InChIKeyCQGWTKULBJPBRL-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.43
Rot. Bonds6

About 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid

2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid (PubChem CID 83036006) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
PubChem CID83036006
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
SMILESCCCC(Oc1cccc(Cl)c1CN)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-2-4-11(12(15)16)17-10-6-3-5-9(13)8(10)7-14/h3,5-6,11H,2,4,7,14H2,1H3,(H,15,16)
InChIKeyCQGWTKULBJPBRL-UHFFFAOYSA-N
XLogP2.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
CID 114318420
ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
CID 113276891
2-[2-(aminomethyl)-6-ethoxyphenoxy]pentanoic acid
CID 83037756
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 114319661
(2S)-2-(2-fluorophenoxy)pentanoic acid
CID 40801009
(2S)-3-amino-2-(2-chlorophenoxy)propanoic acid
CID 16730463
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
2-[2-(aminomethyl)-3-chlorophenoxy]-N-(ethylcarbamoyl)propanamide
CID 114318401

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid?
The IUPAC name of 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid (CID 83036006) is 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid?
The canonical SMILES for 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid is CCCC(Oc1cccc(Cl)c1CN)C(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid?
The InChIKey is CQGWTKULBJPBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-4-11(12(15)16)17-10-6-3-5-9(13)8(10)7-14/h3,5-6,11H,2,4,7,14H2,1H3,(H,15,16).
What are the key properties of 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid?
2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid is sourced from PubChem (CID 83036006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).