propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate

C16H24ClNO3 — CID 63057900

IUPACpropan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C16H24ClNO3/c1-11(2)21-15(19)10-20-14-7-6-13(17)8-12(14)9-18-16(3,4)5/h6-8,11,18H,9-10H2,1-5H3
InChIKeyNSKATKVUUNGBSX-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.56
Rot. Bonds6

About propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate

propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate (PubChem CID 63057900) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
PubChem CID63057900
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Namepropan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C16H24ClNO3/c1-11(2)21-15(19)10-20-14-7-6-13(17)8-12(14)9-18-16(3,4)5/h6-8,11,18H,9-10H2,1-5H3
InChIKeyNSKATKVUUNGBSX-UHFFFAOYSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(2-acetyl-4-chlorophenoxy)acetate
CID 55021490
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylacetamide
CID 63058398
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]propanamide
CID 63056878
2-[4-chloro-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 17053993
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63487208
propan-2-yl 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63323185
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanamide
CID 63056882
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylpropanamide
CID 63056538
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate (CID 63057900) is propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate is CC(C)OC(=O)COc1ccc(Cl)cc1CNC(C)(C)C.
What is the InChIKey of propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate?
The InChIKey is NSKATKVUUNGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-11(2)21-15(19)10-20-14-7-6-13(17)8-12(14)9-18-16(3,4)5/h6-8,11,18H,9-10H2,1-5H3.
What are the key properties of propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate?
propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate has a molecular weight of 313.83 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate is sourced from PubChem (CID 63057900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).