5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate

C16H21N3O4 — CID 135260708

IUPAC5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate
SMILESCOCc1cccc2c(NCCCCCO[N+](=O)[O-])ccnc12
InChIInChI=1S/C16H21N3O4/c1-22-12-13-6-5-7-14-15(8-10-18-16(13)14)17-9-3-2-4-11-23-19(20)21/h5-8,10H,2-4,9,11-12H2,1H3,(H,17,18)
InChIKeyQFMAMWHNHMQJHN-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.17
Rot. Bonds10

About 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate

5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate (PubChem CID 135260708) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate.

Molecular Properties

Compound Name5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate
PubChem CID135260708
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate
SMILESCOCc1cccc2c(NCCCCCO[N+](=O)[O-])ccnc12
InChIInChI=1S/C16H21N3O4/c1-22-12-13-6-5-7-14-15(8-10-18-16(13)14)17-9-3-2-4-11-23-19(20)21/h5-8,10H,2-4,9,11-12H2,1H3,(H,17,18)
InChIKeyQFMAMWHNHMQJHN-UHFFFAOYSA-N
XLogP3.17
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
N-(3-methoxypropyl)-8-nitroquinolin-5-amine
CID 43386307
N-hexyl-8-methoxyquinolin-4-amine;8-methoxy-N-(4-methoxybutyl)quinolin-4-amine;8-methoxy-N-(6-methoxyhexyl)quinolin-4-amine;N-(5-methoxypentyl)quinolin-4-amine
CID 159618748
2,2-difluoro-N-[5-[(8-methoxyquinolin-4-yl)amino]pentyl]acetamide
CID 138585653
2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
CID 88828145
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
5-[2-(methoxymethyl)anilino]pentan-1-ol
CID 62229017
bis((E)-but-2-enedioic acid);2-[3-[(7-methoxyquinolin-4-yl)amino]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
CID 88828144
2,8-bis(methoxymethyl)-N-methylquinolin-4-amine
CID 62320086
4-[(8-aminoquinolin-4-yl)amino]butan-1-ol
CID 106840285

Frequently Asked Questions

What is the IUPAC name of 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate?
The IUPAC name of 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate (CID 135260708) is 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate.
What is the SMILES notation for 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate?
The canonical SMILES for 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate is COCc1cccc2c(NCCCCCO[N+](=O)[O-])ccnc12.
What is the InChIKey of 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate?
The InChIKey is QFMAMWHNHMQJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-22-12-13-6-5-7-14-15(8-10-18-16(13)14)17-9-3-2-4-11-23-19(20)21/h5-8,10H,2-4,9,11-12H2,1H3,(H,17,18).
What are the key properties of 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate?
5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate has a molecular weight of 319.36 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-(methoxymethyl)quinolin-4-yl]amino]pentyl nitrate is sourced from PubChem (CID 135260708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).