N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine

C12H15N3O2 — CID 106231548

IUPACN-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine
SMILESC#CC(CCC)Nc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H15N3O2/c1-4-6-10(5-2)14-12-8-7-11(15(16)17)9(3)13-12/h2,7-8,10H,4,6H2,1,3H3,(H,13,14)
InChIKeyAVEJVIAUOLPILQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.51
Rot. Bonds5

About N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine

N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine (PubChem CID 106231548) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine
PubChem CID106231548
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine
SMILESC#CC(CCC)Nc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H15N3O2/c1-4-6-10(5-2)14-12-8-7-11(15(16)17)9(3)13-12/h2,7-8,10H,4,6H2,1,3H3,(H,13,14)
InChIKeyAVEJVIAUOLPILQ-UHFFFAOYSA-N
XLogP2.51
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 11424958
2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 69321388
(2R)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 11161107
N-(4-methoxybutan-2-yl)-6-methyl-5-nitropyridin-2-amine
CID 80712210
N-(1-ethoxypropan-2-yl)-6-methyl-5-nitropyridin-2-amine
CID 80712316
(2R)-3-methyl-2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 11447797
N-hex-1-yn-3-yl-3-methyl-8-nitroisoquinolin-5-amine
CID 106231633
N-(1-cyclopropylethyl)-6-methyl-5-nitropyridin-2-amine
CID 80718382
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
6-bromo-N-hex-1-yn-3-ylpyridin-2-amine
CID 106232839

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine (CID 106231548) is N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine is C#CC(CCC)Nc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine?
The InChIKey is AVEJVIAUOLPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-4-6-10(5-2)14-12-8-7-11(15(16)17)9(3)13-12/h2,7-8,10H,4,6H2,1,3H3,(H,13,14).
What are the key properties of N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine?
N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine has a molecular weight of 233.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-6-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 106231548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).