methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate

C17H27NO2 — CID 23540454

IUPACmethyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN(CC(C)C)C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-13(2)11-18(14(3)4)12-16-8-6-15(7-9-16)10-17(19)20-5/h6-9,13-14H,10-12H2,1-5H3
InChIKeySJRGBCGADAXUFE-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.27
Rot. Bonds7

About methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate

methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate (PubChem CID 23540454) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate
PubChem CID23540454
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN(CC(C)C)C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-13(2)11-18(14(3)4)12-16-8-6-15(7-9-16)10-17(19)20-5/h6-9,13-14H,10-12H2,1-5H3
InChIKeySJRGBCGADAXUFE-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetohydrazide
CID 105351915
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 2-[4-(diethylaminomethyl)phenyl]acetate
CID 125041894
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
methyl 2-[4-[(propan-2-ylamino)methyl]phenyl]acetate
CID 143449158
3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82328647
methyl 2-[4-(tritiomethyl)phenyl]acetate
CID 140891676
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-[4-[bis(sulfanylmethyl)amino]phenyl]acetate
CID 101431282
methyl 2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetate
CID 115462632
methyl 2-[[2-[4-(2-methylpropyl)phenyl]acetyl]-propan-2-ylamino]acetate
CID 78884649
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62018369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate (CID 23540454) is methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CN(CC(C)C)C(C)C)cc1.
What is the InChIKey of methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate?
The InChIKey is SJRGBCGADAXUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)11-18(14(3)4)12-16-8-6-15(7-9-16)10-17(19)20-5/h6-9,13-14H,10-12H2,1-5H3.
What are the key properties of methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate?
methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate has a molecular weight of 277.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 23540454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).