methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate

C14H20BrNO2 — CID 102766410

IUPACmethyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
SMILESCCCC(C)NCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-4-5-10(2)16-9-12-7-6-11(8-13(12)15)14(17)18-3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyLEKDERCXDBGBQH-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.51
Rot. Bonds6

About methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate

methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate (PubChem CID 102766410) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
PubChem CID102766410
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namemethyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
SMILESCCCC(C)NCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-4-5-10(2)16-9-12-7-6-11(8-13(12)15)14(17)18-3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyLEKDERCXDBGBQH-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
CID 102766516
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate (CID 102766410) is methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate is CCCC(C)NCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate?
The InChIKey is LEKDERCXDBGBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-5-10(2)16-9-12-7-6-11(8-13(12)15)14(17)18-3/h6-8,10,16H,4-5,9H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate?
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate has a molecular weight of 314.22 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 102766410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).