3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine

C12H16BrN3O2 — CID 104576465

IUPAC3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCCC1(CNc2ncc([N+](=O)[O-])c(C)c2Br)CC1
InChIInChI=1S/C12H16BrN3O2/c1-3-12(4-5-12)7-15-11-10(13)8(2)9(6-14-11)16(17)18/h6H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyZKPKCDRMROSOID-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.66
Rot. Bonds5

About 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine

3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 104576465) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID104576465
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCCC1(CNc2ncc([N+](=O)[O-])c(C)c2Br)CC1
InChIInChI=1S/C12H16BrN3O2/c1-3-12(4-5-12)7-15-11-10(13)8(2)9(6-14-11)16(17)18/h6H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyZKPKCDRMROSOID-UHFFFAOYSA-N
XLogP3.66
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.66
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-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 104507954
3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
CID 104508088
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507703
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine (CID 104576465) is 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine is CCC1(CNc2ncc([N+](=O)[O-])c(C)c2Br)CC1.
What is the InChIKey of 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is ZKPKCDRMROSOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-3-12(4-5-12)7-15-11-10(13)8(2)9(6-14-11)16(17)18/h6H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 314.18 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104576465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).