ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate

C16H24ClNO3 — CID 114319582

IUPACethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C16H24ClNO3/c1-5-14(16(19)20-6-2)21-15-9-7-8-13(17)12(15)10-18-11(3)4/h7-9,11,14,18H,5-6,10H2,1-4H3
InChIKeyVJHREZVFEFEAFN-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.56
Rot. Bonds8

About ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate

ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate (PubChem CID 114319582) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
PubChem CID114319582
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C16H24ClNO3/c1-5-14(16(19)20-6-2)21-15-9-7-8-13(17)12(15)10-18-11(3)4/h7-9,11,14,18H,5-6,10H2,1-4H3
InChIKeyVJHREZVFEFEAFN-UHFFFAOYSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanamide
CID 114319688
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 114319661
ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
CID 113276891
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
CID 114319515
ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 64669104
N-[[2-chloro-6-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 113276725
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
CID 114322013
ethyl 2-[2-(ethylaminomethyl)phenoxy]butanoate
CID 64669299
2-[(2-chloro-6-methoxyphenyl)methylamino]-3-methylbutanamide
CID 106344568
N-[[2-chloro-6-(2-propylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106722417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The IUPAC name of ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate (CID 114319582) is ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate is CCOC(=O)C(CC)Oc1cccc(Cl)c1CNC(C)C.
What is the InChIKey of ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The InChIKey is VJHREZVFEFEAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-5-14(16(19)20-6-2)21-15-9-7-8-13(17)12(15)10-18-11(3)4/h7-9,11,14,18H,5-6,10H2,1-4H3.
What are the key properties of ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate?
ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate has a molecular weight of 313.83 g/mol, XLogP of 3.56, 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-[(propan-2-ylamino)methyl]phenoxy]butanoate is sourced from PubChem (CID 114319582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).