N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

C13H22N4O2 — CID 28889726

IUPACN-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ccncc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H22N4O2/c1-10(2)16(11(3)4)8-7-15-12-5-6-14-9-13(12)17(18)19/h5-6,9-11H,7-8H2,1-4H3,(H,14,15)
InChIKeySBUOETLHOHJIJY-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.52
Rot. Bonds7

About N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 28889726) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID28889726
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC NameN-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1ccncc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H22N4O2/c1-10(2)16(11(3)4)8-7-15-12-5-6-14-9-13(12)17(18)19/h5-6,9-11H,7-8H2,1-4H3,(H,14,15)
InChIKeySBUOETLHOHJIJY-UHFFFAOYSA-N
XLogP2.52
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.52
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-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
CID 51892002
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-cyclopropyl-N'-(3-nitro-4-pyridinyl)ethane-1,2-diamine
CID 62663408
N-(2-butoxyethyl)-3-nitropyridin-4-amine
CID 61175883
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
3-nitro-N-pentan-2-ylpyridin-4-amine
CID 43114081
N-(3-ethylpentan-2-yl)-3-nitropyridin-4-amine
CID 63838871
3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridin-4-amine
CID 79363161

Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 28889726) is N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1ccncc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is SBUOETLHOHJIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(2)16(11(3)4)8-7-15-12-5-6-14-9-13(12)17(18)19/h5-6,9-11H,7-8H2,1-4H3,(H,14,15).
What are the key properties of N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 266.34 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 28889726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).