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

C17H22BrNO2 — CID 102766729

IUPACmethyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C2CC2)C2CC2)c(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-21-17(20)13-6-7-14(16(18)8-13)9-19-10-15(11-2-3-11)12-4-5-12/h6-8,11-12,15,19H,2-5,9-10H2,1H3
InChIKeyCQSBQEMRUVNULD-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.76
Rot. Bonds7

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

methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate (PubChem CID 102766729) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
PubChem CID102766729
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Namemethyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(C2CC2)C2CC2)c(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-21-17(20)13-6-7-14(16(18)8-13)9-19-10-15(11-2-3-11)12-4-5-12/h6-8,11-12,15,19H,2-5,9-10H2,1H3
InChIKeyCQSBQEMRUVNULD-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate
CID 102766551
methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
CID 102766831
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910
methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
CID 102766865
methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
CID 146371286
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate (CID 102766729) is methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate is COC(=O)c1ccc(CNCC(C2CC2)C2CC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate?
The InChIKey is CQSBQEMRUVNULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-17(20)13-6-7-14(16(18)8-13)9-19-10-15(11-2-3-11)12-4-5-12/h6-8,11-12,15,19H,2-5,9-10H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate?
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate has a molecular weight of 352.27 g/mol, XLogP of 3.76, 7 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-dicyclopropylethylamino)methyl]benzoate is sourced from PubChem (CID 102766729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).