methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate

C16H25NO3 — CID 79630272

IUPACmethyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(CNC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-12(2)17-10-13-6-8-14(9-7-13)20-11-16(3,4)15(18)19-5/h6-9,12,17H,10-11H2,1-5H3
InChIKeyRYYCJXXDRILICY-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.76
Rot. Bonds7

About methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate

methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate (PubChem CID 79630272) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate
PubChem CID79630272
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(CNC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-12(2)17-10-13-6-8-14(9-7-13)20-11-16(3,4)15(18)19-5/h6-9,12,17H,10-11H2,1-5H3
InChIKeyRYYCJXXDRILICY-UHFFFAOYSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[4-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 114491574
N-[[4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60878379
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79628830
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
CID 79622618
methyl 2-[4-[(propan-2-ylamino)methyl]phenyl]acetate
CID 143449158
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
CID 79629983
methyl 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
CID 107716503
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
propan-2-yl 3-(4-fluorophenoxy)-2,2-dimethylpropanoate
CID 146593720
4-[4-[(propan-2-ylamino)methyl]phenoxy]benzamide
CID 43283523

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate (CID 79630272) is methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate is COC(=O)C(C)(C)COc1ccc(CNC(C)C)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate?
The InChIKey is RYYCJXXDRILICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)17-10-13-6-8-14(9-7-13)20-11-16(3,4)15(18)19-5/h6-9,12,17H,10-11H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate?
methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate is sourced from PubChem (CID 79630272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).