methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate

C16H22BrNO4 — CID 67530674

IUPACmethyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCOCC2)c(OCCCBr)c1
InChIInChI=1S/C16H22BrNO4/c1-20-16(19)13-3-4-14(12-18-6-9-21-10-7-18)15(11-13)22-8-2-5-17/h3-4,11H,2,5-10,12H2,1H3
InChIKeyJKALPBAGNMCLLZ-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.47
Rot. Bonds7

About methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate

methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate (PubChem CID 67530674) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate
PubChem CID67530674
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Namemethyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCOCC2)c(OCCCBr)c1
InChIInChI=1S/C16H22BrNO4/c1-20-16(19)13-3-4-14(12-18-6-9-21-10-7-18)15(11-13)22-8-2-5-17/h3-4,11H,2,5-10,12H2,1H3
InChIKeyJKALPBAGNMCLLZ-UHFFFAOYSA-N
XLogP2.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate
CID 142435878
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
3-ethoxy-4-(morpholin-4-ylmethyl)benzamide
CID 68978840
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-thiophen-3-ylmethanone
CID 70063959
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
methyl 4-methoxy-2-(morpholin-4-ylmethyl)benzoate
CID 67322163
methyl 3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 58976806
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate (CID 67530674) is methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate is COC(=O)c1ccc(CN2CCOCC2)c(OCCCBr)c1.
What is the InChIKey of methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is JKALPBAGNMCLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-20-16(19)13-3-4-14(12-18-6-9-21-10-7-18)15(11-13)22-8-2-5-17/h3-4,11H,2,5-10,12H2,1H3.
What are the key properties of methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate?
methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 372.26 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 67530674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).