N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride

C13H21ClN4O3 — CID 119655604

IUPACN-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N(C)CC(C)(C)CN.Cl
InChIInChI=1S/C13H20N4O3.ClH/c1-9-11(5-10(6-15-9)17(19)20)12(18)16(4)8-13(2,3)7-14;/h5-6H,7-8,14H2,1-4H3;1H
InChIKeyYYBQFZFRPCPNTA-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.78
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride (PubChem CID 119655604) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
PubChem CID119655604
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N(C)CC(C)(C)CN.Cl
InChIInChI=1S/C13H20N4O3.ClH/c1-9-11(5-10(6-15-9)17(19)20)12(18)16(4)8-13(2,3)7-14;/h5-6H,7-8,14H2,1-4H3;1H
InChIKeyYYBQFZFRPCPNTA-UHFFFAOYSA-N
XLogP1.78
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.78
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

N-(1-aminopropan-2-yl)-N,2-dimethyl-5-nitropyridine-3-carboxamide
CID 119583999
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitro-2-phenylsulfanylbenzamide;hydrochloride
CID 119656848
N-[(2-hydroxycyclopentyl)methyl]-N,2-dimethyl-5-nitropyridine-3-carboxamide
CID 109400050
2-chloro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103803623
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119607906
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119653864
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119599446
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119654576
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120518170
N'-ethyl-2,2-dimethyl-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79662020
N-(3-amino-2,2-dimethylpropyl)-N-methylthiadiazole-5-carboxamide
CID 79652392

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride (CID 119655604) is N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride is Cc1ncc([N+](=O)[O-])cc1C(=O)N(C)CC(C)(C)CN.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride?
The InChIKey is YYBQFZFRPCPNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.ClH/c1-9-11(5-10(6-15-9)17(19)20)12(18)16(4)8-13(2,3)7-14;/h5-6H,7-8,14H2,1-4H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119655604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).