2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine

C21H21N5O2 — CID 90146175

IUPAC2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O2/c1-2-3-8-18-24-19-20(16-6-4-5-7-17(16)23-21(19)22)25(18)13-14-9-11-15(12-10-14)26(27)28/h4-7,9-12H,2-3,8,13H2,1H3,(H2,22,23)
InChIKeyASTWGLVPOWYADV-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.47
Rot. Bonds6

About 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine

2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 90146175) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine
PubChem CID90146175
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O2/c1-2-3-8-18-24-19-20(16-6-4-5-7-17(16)23-21(19)22)25(18)13-14-9-11-15(12-10-14)26(27)28/h4-7,9-12H,2-3,8,13H2,1H3,(H2,22,23)
InChIKeyASTWGLVPOWYADV-UHFFFAOYSA-N
XLogP4.47
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.47
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

2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
2-butyl-1-(furan-3-ylmethyl)imidazo[4,5-c]quinolin-4-amine
CID 177376202
2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 138618993
2-butyl-1-(pyridin-3-ylmethyl)imidazo[4,5-c]quinolin-4-amine
CID 177376197
tert-butyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 71472212
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
2-butyl-1-[(3-phenoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 164926465
[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid
CID 71009411
N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide
CID 138645202
N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide
CID 138645359
2-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]benzene-1,4-diol
CID 153143132
3-amino-N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-(propanoylamino)propanamide
CID 172627056

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine (CID 90146175) is 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is ASTWGLVPOWYADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-3-8-18-24-19-20(16-6-4-5-7-17(16)23-21(19)22)25(18)13-14-9-11-15(12-10-14)26(27)28/h4-7,9-12H,2-3,8,13H2,1H3,(H2,22,23).
What are the key properties of 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine?
2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 375.43 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 90146175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).