methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate

C15H22BrNO2 — CID 103461407

IUPACmethyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
SMILESCCC(C)(C)CNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H22BrNO2/c1-5-15(2,3)10-17-9-12-7-6-11(8-13(12)16)14(18)19-4/h6-8,17H,5,9-10H2,1-4H3
InChIKeyVWAQAYNMFDXAEV-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.76
Rot. Bonds6

About methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate

methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate (PubChem CID 103461407) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
PubChem CID103461407
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Namemethyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
SMILESCCC(C)(C)CNCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C15H22BrNO2/c1-5-15(2,3)10-17-9-12-7-6-11(8-13(12)16)14(18)19-4/h6-8,17H,5,9-10H2,1-4H3
InChIKeyVWAQAYNMFDXAEV-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
CID 102766740
methyl 3-bromo-4-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzoate
CID 106175586
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
N-[(2-bromo-4-methylphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460661
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
N-[(2-bromo-4-chlorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460580
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate (CID 103461407) is methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate is CCC(C)(C)CNCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate?
The InChIKey is VWAQAYNMFDXAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-15(2,3)10-17-9-12-7-6-11(8-13(12)16)14(18)19-4/h6-8,17H,5,9-10H2,1-4H3.
What are the key properties of methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate?
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate has a molecular weight of 328.25 g/mol, XLogP of 3.76, 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-[(2,2-dimethylbutylamino)methyl]benzoate is sourced from PubChem (CID 103461407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).