N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine

C19H17N5O2 — CID 133480324

IUPACN-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
SMILESCc1ccc2c(c1)nc(CNc1ccc([N+](=O)[O-])c3cccnc13)n2C
InChIInChI=1S/C19H17N5O2/c1-12-5-7-17-15(10-12)22-18(23(17)2)11-21-14-6-8-16(24(25)26)13-4-3-9-20-19(13)14/h3-10,21H,11H2,1-2H3
InChIKeyTUDXOENWGIOLJX-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.95
Rot. Bonds4

About N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine

N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine (PubChem CID 133480324) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
PubChem CID133480324
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC NameN-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
SMILESCc1ccc2c(c1)nc(CNc1ccc([N+](=O)[O-])c3cccnc13)n2C
InChIInChI=1S/C19H17N5O2/c1-12-5-7-17-15(10-12)22-18(23(17)2)11-21-14-6-8-16(24(25)26)13-4-3-9-20-19(13)14/h3-10,21H,11H2,1-2H3
InChIKeyTUDXOENWGIOLJX-UHFFFAOYSA-N
XLogP3.95
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone
CID 133480344
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133480247
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-ethoxy-2-methylpropyl)-5-nitroquinolin-8-amine
CID 114942850
N-(2,5-dimethylpyrrol-1-yl)-5-nitroquinolin-8-amine
CID 79108207
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
5-nitro-N-(thiophen-3-ylmethyl)quinolin-8-amine
CID 60964909
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)quinolin-8-amine
CID 133439900

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine?
The IUPAC name of N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine (CID 133480324) is N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine.
What is the SMILES notation for N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine?
The canonical SMILES for N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine is Cc1ccc2c(c1)nc(CNc1ccc([N+](=O)[O-])c3cccnc13)n2C.
What is the InChIKey of N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine?
The InChIKey is TUDXOENWGIOLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-12-5-7-17-15(10-12)22-18(23(17)2)11-21-14-6-8-16(24(25)26)13-4-3-9-20-19(13)14/h3-10,21H,11H2,1-2H3.
What are the key properties of N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine?
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine has a molecular weight of 347.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-5-nitroquinolin-8-amine is sourced from PubChem (CID 133480324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).