methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate

C15H22ClNO3 — CID 63949713

IUPACmethyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)17-10-11-5-6-13(12(16)9-11)20-8-7-14(18)19-4/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyMANJFNVYPNHEPU-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.17
Rot. Bonds6

About methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate

methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate (PubChem CID 63949713) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
PubChem CID63949713
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Namemethyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)17-10-11-5-6-13(12(16)9-11)20-8-7-14(18)19-4/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyMANJFNVYPNHEPU-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-methylpropanamide
CID 63058039
methyl 3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propanoate
CID 63950315
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55147973
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-ethylacetamide
CID 63056680
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902473
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-cyclopropylacetamide
CID 63056850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate?
The IUPAC name of methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate (CID 63949713) is methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate?
The canonical SMILES for methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate is COC(=O)CCOc1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate?
The InChIKey is MANJFNVYPNHEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-15(2,3)17-10-11-5-6-13(12(16)9-11)20-8-7-14(18)19-4/h5-6,9,17H,7-8,10H2,1-4H3.
What are the key properties of methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate?
methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate has a molecular weight of 299.80 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate is sourced from PubChem (CID 63949713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).