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

C13H20BrN3O2 — CID 79534701

IUPAC3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
SMILESCC(C)CCCC(C)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H20BrN3O2/c1-9(2)5-4-6-10(3)16-13-12(14)7-11(8-15-13)17(18)19/h7-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyPEQPTDZWYHSZEW-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.38
Rot. Bonds7

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

3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine (PubChem CID 79534701) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
PubChem CID79534701
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
SMILESCC(C)CCCC(C)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H20BrN3O2/c1-9(2)5-4-6-10(3)16-13-12(14)7-11(8-15-13)17(18)19/h7-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyPEQPTDZWYHSZEW-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-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine
CID 63463823
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
3-bromo-5-chloro-N-(6-methylheptan-2-yl)pyridin-2-amine
CID 114835786
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 79534792
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704594
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 79534973

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine (CID 79534701) is 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine is CC(C)CCCC(C)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine?
The InChIKey is PEQPTDZWYHSZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9(2)5-4-6-10(3)16-13-12(14)7-11(8-15-13)17(18)19/h7-10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine?
3-bromo-N-(6-methylheptan-2-yl)-5-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 3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 79534701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).