ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate

C15H22ClNO3 — CID 83037956

IUPACethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
SMILESCCCC(Oc1cccc(Cl)c1CNC)C(=O)OCC
InChIInChI=1S/C15H22ClNO3/c1-4-7-14(15(18)19-5-2)20-13-9-6-8-12(16)11(13)10-17-3/h6,8-9,14,17H,4-5,7,10H2,1-3H3
InChIKeyDCONOSQIYSYFEL-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.17
Rot. Bonds8

About ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate

ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate (PubChem CID 83037956) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
PubChem CID83037956
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nameethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
SMILESCCCC(Oc1cccc(Cl)c1CNC)C(=O)OCC
InChIInChI=1S/C15H22ClNO3/c1-4-7-14(15(18)19-5-2)20-13-9-6-8-12(16)11(13)10-17-3/h6,8-9,14,17H,4-5,7,10H2,1-3H3
InChIKeyDCONOSQIYSYFEL-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 114319582
ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
CID 83036006
ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
CID 113276891
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
3-[3-chloro-2-(methylaminomethyl)phenoxy]butan-2-ol
CID 114318725
ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
CID 114319515
1-[2-chloro-6-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 78957726
2-[3-chloro-2-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 114318673
2-[3-chloro-2-(methylaminomethyl)phenoxy]benzamide
CID 43282446
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanamide
CID 114319688
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate?
The IUPAC name of ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate (CID 83037956) is ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate.
What is the SMILES notation for ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate?
The canonical SMILES for ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate is CCCC(Oc1cccc(Cl)c1CNC)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate?
The InChIKey is DCONOSQIYSYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-7-14(15(18)19-5-2)20-13-9-6-8-12(16)11(13)10-17-3/h6,8-9,14,17H,4-5,7,10H2,1-3H3.
What are the key properties of ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate?
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate has a molecular weight of 299.80 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate is sourced from PubChem (CID 83037956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).