methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate

C14H20BrNO2 — CID 20752969

IUPACmethyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate
SMILESCCC(CC(=O)OC)N(C)c1ccccc1CBr
InChIInChI=1S/C14H20BrNO2/c1-4-12(9-14(17)18-3)16(2)13-8-6-5-7-11(13)10-15/h5-8,12H,4,9-10H2,1-3H3
InChIKeyWVNIRYNPCWYYJU-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.36
Rot. Bonds6

About methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate

methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate (PubChem CID 20752969) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate.

Molecular Properties

Compound Namemethyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate
PubChem CID20752969
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namemethyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate
SMILESCCC(CC(=O)OC)N(C)c1ccccc1CBr
InChIInChI=1S/C14H20BrNO2/c1-4-12(9-14(17)18-3)16(2)13-8-6-5-7-11(13)10-15/h5-8,12H,4,9-10H2,1-3H3
InChIKeyWVNIRYNPCWYYJU-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 10891056
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
methyl 3-(N-acetyl-2-cyanoanilino)pentanoate
CID 174975435
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 141060138
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
methyl 2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetate
CID 115462632
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate?
The IUPAC name of methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate (CID 20752969) is methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate.
What is the SMILES notation for methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate?
The canonical SMILES for methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate is CCC(CC(=O)OC)N(C)c1ccccc1CBr.
What is the InChIKey of methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate?
The InChIKey is WVNIRYNPCWYYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-12(9-14(17)18-3)16(2)13-8-6-5-7-11(13)10-15/h5-8,12H,4,9-10H2,1-3H3.
What are the key properties of methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate?
methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate has a molecular weight of 314.22 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(bromomethyl)-N-methylanilino]pentanoate is sourced from PubChem (CID 20752969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).