tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate

C17H22ClN3O2 — CID 103821885

IUPACtert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(Cl)c2cccnc12
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-11-5-10-19-14-8-7-13(18)12-6-4-9-20-15(12)14/h4,6-9,19H,5,10-11H2,1-3H3,(H,21,22)
InChIKeyJPAQKAPNFMDCNG-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate

tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate (PubChem CID 103821885) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate
PubChem CID103821885
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nametert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(Cl)c2cccnc12
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-11-5-10-19-14-8-7-13(18)12-6-4-9-20-15(12)14/h4,6-9,19H,5,10-11H2,1-3H3,(H,21,22)
InChIKeyJPAQKAPNFMDCNG-UHFFFAOYSA-N
XLogP4.21
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(5-chloroquinolin-8-yl)amino]hexanoic acid
CID 116784056
3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 116783958
4-[(5-chloroquinolin-8-yl)amino]-2-methylbutan-2-ol
CID 116783853
1-butyl-3-(5-chloroquinolin-8-yl)urea
CID 47201926
2-[(5-chloroquinolin-8-yl)amino]acetic acid
CID 116783965
5-chloro-N-(2-ethylsulfonylethyl)quinolin-8-amine
CID 116783967
3-chloro-N-(5-chloroquinolin-8-yl)-2,2-dimethylpropanamide
CID 63680758
butyl 2-[(5-chloroquinolin-8-yl)amino]acetate
CID 116783881
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163
3-amino-N-(5-chloroquinolin-8-yl)-2,2,3-trimethylbutanamide
CID 65269986
5-[(5-chloroquinolin-8-yl)amino]-N'-hydroxypentanimidamide
CID 116784971
tert-butyl N-(8-hydroxyquinolin-5-yl)carbamate
CID 66916666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate (CID 103821885) is tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(Cl)c2cccnc12.
What is the InChIKey of tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate?
The InChIKey is JPAQKAPNFMDCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-11-5-10-19-14-8-7-13(18)12-6-4-9-20-15(12)14/h4,6-9,19H,5,10-11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate has a molecular weight of 335.84 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-chloroquinolin-8-yl)amino]propyl]carbamate is sourced from PubChem (CID 103821885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).