7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine

C15H18BrN3O4 — CID 57455396

IUPAC7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine
SMILESCOC(CCCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12)OC
InChIInChI=1S/C15H18BrN3O4/c1-22-14(23-2)4-3-7-17-15-11-6-5-10(16)8-12(11)18-9-13(15)19(20)21/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyURUAYGCBXUTURF-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.72
Rot. Bonds8

About 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine

7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine (PubChem CID 57455396) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine
PubChem CID57455396
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Name7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine
SMILESCOC(CCCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12)OC
InChIInChI=1S/C15H18BrN3O4/c1-22-14(23-2)4-3-7-17-15-11-6-5-10(16)8-12(11)18-9-13(15)19(20)21/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyURUAYGCBXUTURF-UHFFFAOYSA-N
XLogP3.72
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

7-Bromo-3-nitroquinolin-4-amine
CID 91619940
7-bromo-N-(3-nitrophenyl)quinolin-4-amine
CID 50877848
6-Bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4 amine
CID 118498651
n-(7-Bromoquinolin-4-yl)-n',n'-diethylethane-1,2-diamine dihydrate
CID 139059335
N-(6-bromo-3-nitroquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 40036886
6-bromo-3-nitro-N-(3-propan-2-yloxypropyl)quinolin-4-amine
CID 45876145
6-bromo-N-[3-(cyclopropylmethoxy)propyl]-3-nitroquinolin-4-amine
CID 45876159
4-(2-Methoxyethylamino)-3-nitroquinoline
CID 9859710
4-(3-Methoxypropylamino)-3-nitroquinoline
CID 9860004
4-[(3-Nitroquinolin-4-yl)amino]butan-1-ol
CID 12106181
[4-(Tert-butyldimethylsilanyloxy)butyl](3-nitro-quinolin-4-yl)amine
CID 12106182
4-(n-Hexyl)amino-3-nitroquinoline
CID 20183590

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine?
The IUPAC name of 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine (CID 57455396) is 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine?
The canonical SMILES for 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine is COC(CCCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12)OC.
What is the InChIKey of 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine?
The InChIKey is URUAYGCBXUTURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-22-14(23-2)4-3-7-17-15-11-6-5-10(16)8-12(11)18-9-13(15)19(20)21/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine?
7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine has a molecular weight of 384.23 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(4,4-dimethoxybutyl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 57455396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).