propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

C14H19BrN2O2 — CID 70331708

IUPACpropan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCC(C)OC(=O)N[C@@H]1C[C@H](C)Nc2ccc(Br)cc21
InChIInChI=1S/C14H19BrN2O2/c1-8(2)19-14(18)17-13-6-9(3)16-12-5-4-10(15)7-11(12)13/h4-5,7-9,13,16H,6H2,1-3H3,(H,17,18)/t9-,13+/m0/s1
InChIKeyBKUZMHZNPRCEJS-TVQRCGJNSA-N
MW327.22 g/mol
LogP3.83
Rot. Bonds2

About propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (PubChem CID 70331708) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
PubChem CID70331708
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Namepropan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCC(C)OC(=O)N[C@@H]1C[C@H](C)Nc2ccc(Br)cc21
InChIInChI=1S/C14H19BrN2O2/c1-8(2)19-14(18)17-13-6-9(3)16-12-5-4-10(15)7-11(12)13/h4-5,7-9,13,16H,6H2,1-3H3,(H,17,18)/t9-,13+/m0/s1
InChIKeyBKUZMHZNPRCEJS-TVQRCGJNSA-N
XLogP3.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (CID 70331708) is propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is CC(C)OC(=O)N[C@@H]1C[C@H](C)Nc2ccc(Br)cc21.
What is the InChIKey of propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The InChIKey is BKUZMHZNPRCEJS-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-8(2)19-14(18)17-13-6-9(3)16-12-5-4-10(15)7-11(12)13/h4-5,7-9,13,16H,6H2,1-3H3,(H,17,18)/t9-,13+/m0/s1.
What are the key properties of propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate has a molecular weight of 327.22 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is sourced from PubChem (CID 70331708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).