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

C14H14BrN3O2 — CID 104591694

IUPAC3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
SMILESCC(CNc1ncc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C14H14BrN3O2/c1-10(11-5-3-2-4-6-11)8-16-14-13(15)7-12(9-17-14)18(19)20/h2-7,9-10H,8H2,1H3,(H,16,17)
InChIKeyCLYQIYOOFAFGLC-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.97
Rot. Bonds5

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

3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine (PubChem CID 104591694) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
PubChem CID104591694
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
SMILESCC(CNc1ncc([N+](=O)[O-])cc1Br)c1ccccc1
InChIInChI=1S/C14H14BrN3O2/c1-10(11-5-3-2-4-6-11)8-16-14-13(15)7-12(9-17-14)18(19)20/h2-7,9-10H,8H2,1H3,(H,16,17)
InChIKeyCLYQIYOOFAFGLC-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 103730038
N-(3-bromo-5-nitro-2-pyridinyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 79534620
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 79535255
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
2-chloro-5-nitro-N-(2-phenylpropyl)aniline
CID 43718780
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
N-(3-bromo-5-nitro-2-pyridinyl)benzamide
CID 19784083
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104592594

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine (CID 104591694) is 3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine is CC(CNc1ncc([N+](=O)[O-])cc1Br)c1ccccc1.
What is the InChIKey of 3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine?
The InChIKey is CLYQIYOOFAFGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-10(11-5-3-2-4-6-11)8-16-14-13(15)7-12(9-17-14)18(19)20/h2-7,9-10H,8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine?
3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine has a molecular weight of 336.19 g/mol, XLogP of 3.97, 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-(2-phenylpropyl)pyridin-2-amine is sourced from PubChem (CID 104591694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).