3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine

C15H16BrN3O2 — CID 104508079

IUPAC3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCc1ccccc1CCNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C15H16BrN3O2/c1-10-5-3-4-6-12(10)7-8-17-15-14(16)11(2)13(9-18-15)19(20)21/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyPGWKREHLEIQTBG-UHFFFAOYSA-N
MW350.22 g/mol
LogP4.02
Rot. Bonds5

About 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine

3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 104508079) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID104508079
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCc1ccccc1CCNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C15H16BrN3O2/c1-10-5-3-4-6-12(10)7-8-17-15-14(16)11(2)13(9-18-15)19(20)21/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyPGWKREHLEIQTBG-UHFFFAOYSA-N
XLogP4.02
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 54.02
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-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 56571040
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-bromo-4-methyl-5-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 104507865
N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 104576353
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
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
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
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
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine (CID 104508079) is 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine is Cc1ccccc1CCNc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is PGWKREHLEIQTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-10-5-3-4-6-12(10)7-8-17-15-14(16)11(2)13(9-18-15)19(20)21/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine?
3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 350.22 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 104508079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).