2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine

C12H19BrN4O2 — CID 103519678

IUPAC2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine
SMILESCC(C)CC(C)(CN)Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H19BrN4O2/c1-8(2)4-12(3,7-14)16-11-9(13)5-15-6-10(11)17(18)19/h5-6,8H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyWGRKUGFXUMYACR-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.93
Rot. Bonds6

About 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine

2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine (PubChem CID 103519678) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine
PubChem CID103519678
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine
SMILESCC(C)CC(C)(CN)Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H19BrN4O2/c1-8(2)4-12(3,7-14)16-11-9(13)5-15-6-10(11)17(18)19/h5-6,8H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyWGRKUGFXUMYACR-UHFFFAOYSA-N
XLogP2.93
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.93
H-Bond Donors ≤ 52
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-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
2-N-(2,6-dichloro-4-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
CID 106891864
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
CID 115310095
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103519311
N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine
CID 103519571
4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine
CID 103519110
3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
CID 114202605
2,4-dimethyl-2-N-(2-nitro-3-pyridinyl)pentane-1,2-diamine
CID 104540937

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine (CID 103519678) is 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine is CC(C)CC(C)(CN)Nc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine?
The InChIKey is WGRKUGFXUMYACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-8(2)4-12(3,7-14)16-11-9(13)5-15-6-10(11)17(18)19/h5-6,8H,4,7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine?
2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine has a molecular weight of 331.21 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine is sourced from PubChem (CID 103519678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).