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

C16H24BrNO2 — CID 102766823

IUPACmethyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C)C(C)(C)C)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-11(16(2,3)4)9-18-10-13-7-6-12(8-14(13)17)15(19)20-5/h6-8,11,18H,9-10H2,1-5H3
InChIKeyAFNJNKMOPNFZSA-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.01
Rot. Bonds5

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

methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate (PubChem CID 102766823) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
PubChem CID102766823
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Namemethyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C)C(C)(C)C)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-11(16(2,3)4)9-18-10-13-7-6-12(8-14(13)17)15(19)20-5/h6-8,11,18H,9-10H2,1-5H3
InChIKeyAFNJNKMOPNFZSA-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoate
CID 102766740
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
CID 102766831
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate (CID 102766823) is methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate is COC(=O)c1ccc(CNCC(C)C(C)(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate?
The InChIKey is AFNJNKMOPNFZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11(16(2,3)4)9-18-10-13-7-6-12(8-14(13)17)15(19)20-5/h6-8,11,18H,9-10H2,1-5H3.
What are the key properties of methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate?
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate has a molecular weight of 342.28 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate is sourced from PubChem (CID 102766823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).