5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine

C13H20BrN3O2 — CID 63463823

IUPAC5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine
SMILESCC(C)CCCC(C)Nc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O2/c1-9(2)5-4-6-10(3)16-13-12(17(18)19)7-11(14)8-15-13/h7-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyIPUGZTBKGHEIOA-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.38
Rot. Bonds7

About 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine

5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine (PubChem CID 63463823) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine
PubChem CID63463823
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine
SMILESCC(C)CCCC(C)Nc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O2/c1-9(2)5-4-6-10(3)16-13-12(17(18)19)7-11(14)8-15-13/h7-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyIPUGZTBKGHEIOA-UHFFFAOYSA-N
XLogP4.38
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.38
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

3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80708503
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
5-methyl-N-(5-methylhexan-2-yl)-3-nitropyridin-2-amine
CID 66278295
2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704072
2-[(5-bromo-3-nitro-2-pyridinyl)amino]propanamide
CID 61229226
N-(5-bromo-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 113282676
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61480118
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine (CID 63463823) is 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine is CC(C)CCCC(C)Nc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine?
The InChIKey is IPUGZTBKGHEIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9(2)5-4-6-10(3)16-13-12(17(18)19)7-11(14)8-15-13/h7-10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine?
5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine has a molecular weight of 330.23 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 63463823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).