tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate

C22H27BrN2O2 — CID 123439689

IUPACtert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
SMILESCCCN(CC1=Nc2c(ccc3cc(Br)ccc23)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27BrN2O2/c1-5-12-25(21(26)27-22(2,3)4)14-18-10-8-15-6-7-16-13-17(23)9-11-19(16)20(15)24-18/h6-7,9,11,13H,5,8,10,12,14H2,1-4H3
InChIKeyFEASXSJPIPYLHD-UHFFFAOYSA-N
MW431.37 g/mol
LogP6.27
Rot. Bonds4

About tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate

tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate (PubChem CID 123439689) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
PubChem CID123439689
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Nametert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
SMILESCCCN(CC1=Nc2c(ccc3cc(Br)ccc23)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27BrN2O2/c1-5-12-25(21(26)27-22(2,3)4)14-18-10-8-15-6-7-16-13-17(23)9-11-19(16)20(15)24-18/h6-7,9,11,13H,5,8,10,12,14H2,1-4H3
InChIKeyFEASXSJPIPYLHD-UHFFFAOYSA-N
XLogP6.27
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (2S)-2-(7-bromo-6-fluoro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
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tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
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tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
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tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane
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tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate
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tert-butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate
CID 175844994
tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate (CID 123439689) is tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate is CCCN(CC1=Nc2c(ccc3cc(Br)ccc23)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate?
The InChIKey is FEASXSJPIPYLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-5-12-25(21(26)27-22(2,3)4)14-18-10-8-15-6-7-16-13-17(23)9-11-19(16)20(15)24-18/h6-7,9,11,13H,5,8,10,12,14H2,1-4H3.
What are the key properties of tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate?
tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate has a molecular weight of 431.37 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate is sourced from PubChem (CID 123439689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).