1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine

C13H21N3O3 — CID 115323472

IUPAC1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine
SMILESCCCNC(CC)Cc1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-4-8-14-10(5-2)9-11-12(16(17)18)6-7-13(15-11)19-3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyDAQPFWSDTTWAFN-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.32
Rot. Bonds8

About 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine

1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine (PubChem CID 115323472) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine
PubChem CID115323472
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine
SMILESCCCNC(CC)Cc1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-4-8-14-10(5-2)9-11-12(16(17)18)6-7-13(15-11)19-3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyDAQPFWSDTTWAFN-UHFFFAOYSA-N
XLogP2.32
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.32
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-(2-bromo-3-methylbutyl)-6-methoxy-3-nitropyridine
CID 115323531
methyl 2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 12036409
1-cyclopropyl-2-(6-methoxy-3-nitro-2-pyridinyl)ethanol
CID 115323510
1-(6-methoxy-3-nitro-2-pyridinyl)pentan-2-one
CID 115323440
N-[2-[(6-methoxy-5-nitro-2-pyridinyl)oxy]ethyl]-1-phenylbutan-2-amine
CID 141186345
3-methyl-1-(6-methyl-3-nitro-2-pyridinyl)-N-propylbutan-2-amine
CID 81137677
1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
CID 115554126
6-methoxy-N-(2-methylpentan-3-yl)-3-nitropyridin-2-amine
CID 79883263
1-[(6-methoxy-3-nitro-2-pyridinyl)amino]pentan-3-ol
CID 115702124
1-(5-nitropyrimidin-2-yl)-N-propylbutan-2-amine
CID 63202169
N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
CID 110172492
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanoic acid
CID 113286704

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine?
The IUPAC name of 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine (CID 115323472) is 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine.
What is the SMILES notation for 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine?
The canonical SMILES for 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine is CCCNC(CC)Cc1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine?
The InChIKey is DAQPFWSDTTWAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-8-14-10(5-2)9-11-12(16(17)18)6-7-13(15-11)19-3/h6-7,10,14H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine?
1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine has a molecular weight of 267.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine is sourced from PubChem (CID 115323472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).