3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine

C14H14BrN3O2 — CID 79534888

IUPAC3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
SMILESCCC(Nc1ncc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C14H14BrN3O2/c1-2-13(10-6-4-3-5-7-10)17-14-12(15)8-11(9-16-14)18(19)20/h3-9,13H,2H2,1H3,(H,16,17)
InChIKeyNMRAIRFDRNCBTB-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.32
Rot. Bonds5

About 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine

3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine (PubChem CID 79534888) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
PubChem CID79534888
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
SMILESCCC(Nc1ncc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C14H14BrN3O2/c1-2-13(10-6-4-3-5-7-10)17-14-12(15)8-11(9-16-14)18(19)20/h3-9,13H,2H2,1H3,(H,16,17)
InChIKeyNMRAIRFDRNCBTB-UHFFFAOYSA-N
XLogP4.32
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.32
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

2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
CID 104591694
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
2-(3-bromo-5-nitro-2-pyridinyl)-N-ethyl-1-phenylethanamine
CID 79531257
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 79535149
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine (CID 79534888) is 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine is CCC(Nc1ncc([N+](=O)[O-])cc1Br)c1ccccc1.
What is the InChIKey of 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine?
The InChIKey is NMRAIRFDRNCBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-2-13(10-6-4-3-5-7-10)17-14-12(15)8-11(9-16-14)18(19)20/h3-9,13H,2H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine?
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine has a molecular weight of 336.19 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine is sourced from PubChem (CID 79534888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).