N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine

C13H21N3O2 — CID 63201814

IUPACN-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine
SMILESCCNC(Cc1cc([N+](=O)[O-])ccn1)C(C)(C)C
InChIInChI=1S/C13H21N3O2/c1-5-14-12(13(2,3)4)9-10-8-11(16(17)18)6-7-15-10/h6-8,12,14H,5,9H2,1-4H3
InChIKeyWASRKPMZMDPAFX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.56
Rot. Bonds5

About N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine

N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine (PubChem CID 63201814) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine
PubChem CID63201814
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine
SMILESCCNC(Cc1cc([N+](=O)[O-])ccn1)C(C)(C)C
InChIInChI=1S/C13H21N3O2/c1-5-14-12(13(2,3)4)9-10-8-11(16(17)18)6-7-15-10/h6-8,12,14H,5,9H2,1-4H3
InChIKeyWASRKPMZMDPAFX-UHFFFAOYSA-N
XLogP2.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.56
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'}

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Related Compounds

N-[(4-nitro-2-pyridinyl)methyl]ethanamine
CID 91754303
N-[2-(4-nitro-2-pyridinyl)-1-phenylethyl]propan-1-amine
CID 63199442
(4-nitro-2-pyridinyl)methanamine;dihydrochloride
CID 131844591
1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine
CID 60995717
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
CID 63677111
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
CID 83271531
(4-nitro-2-pyridinyl)methyl acetate
CID 14761430
2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
CID 58581757
2,3-dimethyl-2-N-(4-nitro-2-pyridinyl)butane-1,2-diamine
CID 113284079

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine?
The IUPAC name of N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine (CID 63201814) is N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine.
What is the SMILES notation for N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine?
The canonical SMILES for N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine is CCNC(Cc1cc([N+](=O)[O-])ccn1)C(C)(C)C.
What is the InChIKey of N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine?
The InChIKey is WASRKPMZMDPAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-14-12(13(2,3)4)9-10-8-11(16(17)18)6-7-15-10/h6-8,12,14H,5,9H2,1-4H3.
What are the key properties of N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine?
N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine has a molecular weight of 251.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine is sourced from PubChem (CID 63201814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).