tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate

C18H27ClN2O2 — CID 69356088

IUPACtert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate
SMILESCN(CCCC1CNc2ccc(Cl)cc2C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21(4)9-5-6-13-10-14-11-15(19)7-8-16(14)20-12-13/h7-8,11,13,20H,5-6,9-10,12H2,1-4H3
InChIKeyOYKIREZHYHBHHE-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate

tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate (PubChem CID 69356088) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate
PubChem CID69356088
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate
SMILESCN(CCCC1CNc2ccc(Cl)cc2C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21(4)9-5-6-13-10-14-11-15(19)7-8-16(14)20-12-13/h7-8,11,13,20H,5-6,9-10,12H2,1-4H3
InChIKeyOYKIREZHYHBHHE-UHFFFAOYSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate (CID 69356088) is tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate is CN(CCCC1CNc2ccc(Cl)cc2C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate?
The InChIKey is OYKIREZHYHBHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21(4)9-5-6-13-10-14-11-15(19)7-8-16(14)20-12-13/h7-8,11,13,20H,5-6,9-10,12H2,1-4H3.
What are the key properties of tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate?
tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate has a molecular weight of 338.88 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-chloro-1,2,3,4-tetrahydroquinolin-3-yl)propyl]-N-methylcarbamate is sourced from PubChem (CID 69356088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).