4-[(7-chloroquinolin-4-yl)amino]butyl nitrate

C13H14ClN3O3 — CID 54051305

IUPAC4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
SMILESO=[N+]([O-])OCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C13H14ClN3O3/c14-10-3-4-11-12(5-7-16-13(11)9-10)15-6-1-2-8-20-17(18)19/h3-5,7,9H,1-2,6,8H2,(H,15,16)
InChIKeyLTBFKEXLKOKBTH-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.29
Rot. Bonds7

About 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate

4-[(7-chloroquinolin-4-yl)amino]butyl nitrate (PubChem CID 54051305) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
PubChem CID54051305
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
SMILESO=[N+]([O-])OCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C13H14ClN3O3/c14-10-3-4-11-12(5-7-16-13(11)9-10)15-6-1-2-8-20-17(18)19/h3-5,7,9H,1-2,6,8H2,(H,15,16)
InChIKeyLTBFKEXLKOKBTH-UHFFFAOYSA-N
XLogP3.29
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
CID 88828145
N-(7-chloroquinolin-4-yl)-N'-(1,5-naphthyridin-4-yl)butane-1,4-diamine
CID 155559378
CID 70870191
CID 70870191
4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide
CID 42743599
N-(2-butoxyethyl)-7-chloroquinolin-4-amine
CID 61175681
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 44544373

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate (CID 54051305) is 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate is O=[N+]([O-])OCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate?
The InChIKey is LTBFKEXLKOKBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-10-3-4-11-12(5-7-16-13(11)9-10)15-6-1-2-8-20-17(18)19/h3-5,7,9H,1-2,6,8H2,(H,15,16).
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate?
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate has a molecular weight of 295.73 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]butyl nitrate is sourced from PubChem (CID 54051305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).