methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate

C16H24ClNO3 — CID 114319500

IUPACmethyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate
SMILESCCCNCc1c(Cl)cccc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C16H24ClNO3/c1-5-9-18-10-12-13(17)7-6-8-14(12)21-11-16(2,3)15(19)20-4/h6-8,18H,5,9-11H2,1-4H3
InChIKeyDAHBCUAFSFLVOB-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.42
Rot. Bonds8

About methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate

methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 114319500) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate
PubChem CID114319500
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Namemethyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate
SMILESCCCNCc1c(Cl)cccc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C16H24ClNO3/c1-5-9-18-10-12-13(17)7-6-8-14(12)21-11-16(2,3)15(19)20-4/h6-8,18H,5,9-11H2,1-4H3
InChIKeyDAHBCUAFSFLVOB-UHFFFAOYSA-N
XLogP3.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propylacetamide
CID 114320191
N-[[2-chloro-6-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
CID 106437071
N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine
CID 114319420
N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114319406
2-[2-[3-chloro-2-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 114319540
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
CID 114319515
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methoxyethanamine
CID 114320190
N-[[2-chloro-6-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 114320091
N-[[2-chloro-6-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 114319478
2-[2-[(2-chloro-6-methoxyphenyl)methylamino]ethoxy]acetamide
CID 114162139
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]ethanamine
CID 114318997

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate (CID 114319500) is methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate is CCCNCc1c(Cl)cccc1OCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is DAHBCUAFSFLVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-5-9-18-10-12-13(17)7-6-8-14(12)21-11-16(2,3)15(19)20-4/h6-8,18H,5,9-11H2,1-4H3.
What are the key properties of methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate?
methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 313.83 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 114319500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).