2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine

C14H18N4O2 — CID 102714544

IUPAC2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
SMILESCc1cc2c(NC(C)(C)CN)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H18N4O2/c1-9-6-10-11(7-16-9)13(18(19)20)5-4-12(10)17-14(2,3)8-15/h4-7,17H,8,15H2,1-3H3
InChIKeyDYOXUXWAEHHPIP-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.60
Rot. Bonds4

About 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine

2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine (PubChem CID 102714544) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
PubChem CID102714544
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
SMILESCc1cc2c(NC(C)(C)CN)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H18N4O2/c1-9-6-10-11(7-16-9)13(18(19)20)5-4-12(10)17-14(2,3)8-15/h4-7,17H,8,15H2,1-3H3
InChIKeyDYOXUXWAEHHPIP-UHFFFAOYSA-N
XLogP2.60
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
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

N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
CID 102714307
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
CID 102714315

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine?
The IUPAC name of 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine (CID 102714544) is 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine.
What is the SMILES notation for 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine?
The canonical SMILES for 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine is Cc1cc2c(NC(C)(C)CN)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine?
The InChIKey is DYOXUXWAEHHPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-6-10-11(7-16-9)13(18(19)20)5-4-12(10)17-14(2,3)8-15/h4-7,17H,8,15H2,1-3H3.
What are the key properties of 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine?
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine has a molecular weight of 274.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine is sourced from PubChem (CID 102714544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).