propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate

C15H20BrNO2 — CID 69074587

IUPACpropan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(Br)cc1CNCC1CC1
InChIInChI=1S/C15H20BrNO2/c1-10(2)19-15(18)14-6-5-13(16)7-12(14)9-17-8-11-3-4-11/h5-7,10-11,17H,3-4,8-9H2,1-2H3
InChIKeyQTCODSRZUXRQDK-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.51
Rot. Bonds6

About propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate

propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate (PubChem CID 69074587) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate
PubChem CID69074587
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Namepropan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(Br)cc1CNCC1CC1
InChIInChI=1S/C15H20BrNO2/c1-10(2)19-15(18)14-6-5-13(16)7-12(14)9-17-8-11-3-4-11/h5-7,10-11,17H,3-4,8-9H2,1-2H3
InChIKeyQTCODSRZUXRQDK-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate?
The IUPAC name of propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate (CID 69074587) is propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate is CC(C)OC(=O)c1ccc(Br)cc1CNCC1CC1.
What is the InChIKey of propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate?
The InChIKey is QTCODSRZUXRQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10(2)19-15(18)14-6-5-13(16)7-12(14)9-17-8-11-3-4-11/h5-7,10-11,17H,3-4,8-9H2,1-2H3.
What are the key properties of propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate?
propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate has a molecular weight of 326.23 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 propan-2-yl 4-bromo-2-[(cyclopropylmethylamino)methyl]benzoate is sourced from PubChem (CID 69074587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).