methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

C16H22BrNO3 — CID 70872485

IUPACmethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C16H22BrNO3/c1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3/h9-10,13H,4-8H2,1-3H3
InChIKeySLSYENZIHLMJNW-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.55
Rot. Bonds4

About methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (PubChem CID 70872485) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
PubChem CID70872485
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Namemethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C16H22BrNO3/c1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3/h9-10,13H,4-8H2,1-3H3
InChIKeySLSYENZIHLMJNW-UHFFFAOYSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The IUPAC name of methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (CID 70872485) is methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is CCN(c1cc(Br)cc(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The InChIKey is SLSYENZIHLMJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3/h9-10,13H,4-8H2,1-3H3.
What are the key properties of methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate has a molecular weight of 356.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is sourced from PubChem (CID 70872485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).