ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate

C19H31NO3 — CID 59036087

IUPACethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
SMILESCCCCCCCNc1ccc(OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C19H31NO3/c1-5-7-8-9-10-15-20-16-11-13-17(14-12-16)23-19(3,4)18(21)22-6-2/h11-14,20H,5-10,15H2,1-4H3
InChIKeyKIDWFJPSCBKZJO-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.79
Rot. Bonds11

About ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate

ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate (PubChem CID 59036087) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
PubChem CID59036087
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nameethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
SMILESCCCCCCCNc1ccc(OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C19H31NO3/c1-5-7-8-9-10-15-20-16-11-13-17(14-12-16)23-19(3,4)18(21)22-6-2/h11-14,20H,5-10,15H2,1-4H3
InChIKeyKIDWFJPSCBKZJO-UHFFFAOYSA-N
XLogP4.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
[4-(heptadecylamino)phenyl] 2-oxopropanoate
CID 70544891
3-[4-(hexylamino)phenoxy]propanamide
CID 43676527
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate (CID 59036087) is ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate is CCCCCCCNc1ccc(OC(C)(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate?
The InChIKey is KIDWFJPSCBKZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-7-8-9-10-15-20-16-11-13-17(14-12-16)23-19(3,4)18(21)22-6-2/h11-14,20H,5-10,15H2,1-4H3.
What are the key properties of ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate?
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate has a molecular weight of 321.46 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59036087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).