1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine

C16H22N4O2 — CID 133436966

IUPAC1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine
SMILESCc1cc(NC(C)CCN(C)C)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C16H22N4O2/c1-11(8-9-19(3)4)17-14-10-12(2)18-16-13(14)6-5-7-15(16)20(21)22/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)
InChIKeyUWNASPRKLYLYHJ-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.20
Rot. Bonds6

About 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine

1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine (PubChem CID 133436966) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine
PubChem CID133436966
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine
SMILESCc1cc(NC(C)CCN(C)C)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C16H22N4O2/c1-11(8-9-19(3)4)17-14-10-12(2)18-16-13(14)6-5-7-15(16)20(21)22/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)
InChIKeyUWNASPRKLYLYHJ-UHFFFAOYSA-N
XLogP3.20
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine
CID 133480727
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
2-[methyl-(2-methyl-8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 133436322
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
2,4-dimethyl-8-nitroquinoline
CID 608736
4-[(8-nitroquinolin-4-yl)amino]pentan-1-ol
CID 83060786
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
2-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-8-nitroquinolin-4-amine
CID 133436733
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
CID 133437098
1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436636
3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 80904449
1-N,1-N-dimethyl-3-N-(2-nitro-3-pyridinyl)butane-1,3-diamine
CID 113227932

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine?
The IUPAC name of 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine (CID 133436966) is 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine is Cc1cc(NC(C)CCN(C)C)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine?
The InChIKey is UWNASPRKLYLYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11(8-9-19(3)4)17-14-10-12(2)18-16-13(14)6-5-7-15(16)20(21)22/h5-7,10-11H,8-9H2,1-4H3,(H,17,18).
What are the key properties of 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine?
1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine has a molecular weight of 302.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine is sourced from PubChem (CID 133436966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).