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

C12H19BrN4O2 — CID 103519311

IUPAC2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H19BrN4O2/c1-8(2)10(7-16(3)4)15-12-9(13)5-14-6-11(12)17(18)19/h5-6,8,10H,7H2,1-4H3,(H,14,15)
InChIKeyPUFYYXIEHPIRPK-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.75
Rot. Bonds6

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

2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 103519311) 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)-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID103519311
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H19BrN4O2/c1-8(2)10(7-16(3)4)15-12-9(13)5-14-6-11(12)17(18)19/h5-6,8,10H,7H2,1-4H3,(H,14,15)
InChIKeyPUFYYXIEHPIRPK-UHFFFAOYSA-N
XLogP2.75
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.75
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

3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
CID 114202605
methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
CID 103519781
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine
CID 103519288
3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine
CID 103877877
3-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]-5-nitropyridin-4-amine
CID 103877913
2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine
CID 103519678
2-N-(6-hydrazinyl-3-nitro-2-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 80897107
3-bromo-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-4-amine
CID 103519427
1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine
CID 55080504
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 103519311) is 2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)Nc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is PUFYYXIEHPIRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-8(2)10(7-16(3)4)15-12-9(13)5-14-6-11(12)17(18)19/h5-6,8,10H,7H2,1-4H3,(H,14,15).
What are the key properties of 2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 331.21 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 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)-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 103519311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).