methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate

C17H27NO3 — CID 43676827

IUPACmethyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate
SMILESCCC(C)CC(CC)Nc1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C17H27NO3/c1-5-13(3)11-14(6-2)18-15-7-9-16(10-8-15)21-12-17(19)20-4/h7-10,13-14,18H,5-6,11-12H2,1-4H3
InChIKeyYGBBSELIJVVMSA-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.87
Rot. Bonds9

About methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate

methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate (PubChem CID 43676827) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate
PubChem CID43676827
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate
SMILESCCC(C)CC(CC)Nc1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C17H27NO3/c1-5-13(3)11-14(6-2)18-15-7-9-16(10-8-15)21-12-17(19)20-4/h7-10,13-14,18H,5-6,11-12H2,1-4H3
InChIKeyYGBBSELIJVVMSA-UHFFFAOYSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(2-amino-3-methylpentanoyl)amino]phenoxy]acetate
CID 43700551
methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate
CID 62729425
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
methyl 2-[4-[1-(5-methylthiophen-2-yl)ethylamino]phenoxy]acetate
CID 43676831
4-chloro-N-(5-methylheptan-3-yl)aniline
CID 43109712
methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
CID 119283548
methyl 2-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]phenoxy]acetate
CID 79011577
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-(propylsulfonylamino)phenoxy]acetate
CID 61062745
methyl 2-(4-propylphenoxy)acetate
CID 19911850
N-(5-methylheptan-3-yl)-4-phenylaniline
CID 43716868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate (CID 43676827) is methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate is CCC(C)CC(CC)Nc1ccc(OCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate?
The InChIKey is YGBBSELIJVVMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-13(3)11-14(6-2)18-15-7-9-16(10-8-15)21-12-17(19)20-4/h7-10,13-14,18H,5-6,11-12H2,1-4H3.
What are the key properties of methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate?
methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate has a molecular weight of 293.41 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-methylheptan-3-ylamino)phenoxy]acetate is sourced from PubChem (CID 43676827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).