(4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

C17H16BrNO2 — CID 82806181

IUPAC(4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C17H16BrNO2/c18-16-5-1-12(2-6-16)11-21-17(20)14-4-3-13-7-8-19-10-15(13)9-14/h1-6,9,19H,7-8,10-11H2
InChIKeyCUTGQDWSJKBCTK-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.45
Rot. Bonds3

About (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

(4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate (PubChem CID 82806181) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
PubChem CID82806181
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C17H16BrNO2/c18-16-5-1-12(2-6-16)11-21-17(20)14-4-3-13-7-8-19-10-15(13)9-14/h1-6,9,19H,7-8,10-11H2
InChIKeyCUTGQDWSJKBCTK-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 91560040
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 106202952
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
CID 61320857
7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
benzyl 4-bromobenzoate
CID 603177
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609313
(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999589
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate (CID 82806181) is (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate is O=C(OCc1ccc(Br)cc1)c1ccc2c(c1)CNCC2.
What is the InChIKey of (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The InChIKey is CUTGQDWSJKBCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-16-5-1-12(2-6-16)11-21-17(20)14-4-3-13-7-8-19-10-15(13)9-14/h1-6,9,19H,7-8,10-11H2.
What are the key properties of (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
(4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate has a molecular weight of 346.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate is sourced from PubChem (CID 82806181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).