methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate

C17H28N2O2 — CID 115461412

IUPACmethyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCC(C)(C)CN(C)C
InChIInChI=1S/C17H28N2O2/c1-17(2,13-19(3)4)12-18-11-15-9-7-6-8-14(15)10-16(20)21-5/h6-9,18H,10-13H2,1-5H3
InChIKeyAXWMHAAVKPTVGG-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.08
Rot. Bonds8

About methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate

methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate (PubChem CID 115461412) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate
PubChem CID115461412
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Namemethyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCC(C)(C)CN(C)C
InChIInChI=1S/C17H28N2O2/c1-17(2,13-19(3)4)12-18-11-15-9-7-6-8-14(15)10-16(20)21-5/h6-9,18H,10-13H2,1-5H3
InChIKeyAXWMHAAVKPTVGG-UHFFFAOYSA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N,2,2-tetramethyl-N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 28572568
methyl 3-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]furan-2-carboxylate
CID 43234477
methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate
CID 115461831
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
CID 83113830
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
N,N,2,2-tetramethyl-N'-[(2,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60590203
2-hydroxy-3-[[2-(methoxymethyl)phenyl]methylamino]-2-methylpropanoic acid
CID 104644037
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-N-phenylacetamide
CID 28572618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate (CID 115461412) is methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNCC(C)(C)CN(C)C.
What is the InChIKey of methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate?
The InChIKey is AXWMHAAVKPTVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-17(2,13-19(3)4)12-18-11-15-9-7-6-8-14(15)10-16(20)21-5/h6-9,18H,10-13H2,1-5H3.
What are the key properties of methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate?
methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate has a molecular weight of 292.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 115461412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).