3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine

C18H15BrN4O2 — CID 133414684

IUPAC3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
SMILESCc1cccc(C(Nc2ncc([N+](=O)[O-])cc2Br)c2ccccn2)c1
InChIInChI=1S/C18H15BrN4O2/c1-12-5-4-6-13(9-12)17(16-7-2-3-8-20-16)22-18-15(19)10-14(11-21-18)23(24)25/h2-11,17H,1H3,(H,21,22)
InChIKeySKSONQAYQZWDTC-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.66
Rot. Bonds5

About 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine

3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine (PubChem CID 133414684) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
PubChem CID133414684
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
SMILESCc1cccc(C(Nc2ncc([N+](=O)[O-])cc2Br)c2ccccn2)c1
InChIInChI=1S/C18H15BrN4O2/c1-12-5-4-6-13(9-12)17(16-7-2-3-8-20-16)22-18-15(19)10-14(11-21-18)23(24)25/h2-11,17H,1H3,(H,21,22)
InChIKeySKSONQAYQZWDTC-UHFFFAOYSA-N
XLogP4.66
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
CID 133414774
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitropyridine-3-carboxamide
CID 133414724
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide
CID 133414638
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
4-chloro-2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]benzonitrile
CID 133414861
3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
CID 104591694
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
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methyl-5-nitropyridin-2-amine
CID 133364013

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine (CID 133414684) is 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine is Cc1cccc(C(Nc2ncc([N+](=O)[O-])cc2Br)c2ccccn2)c1.
What is the InChIKey of 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine?
The InChIKey is SKSONQAYQZWDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-12-5-4-6-13(9-12)17(16-7-2-3-8-20-16)22-18-15(19)10-14(11-21-18)23(24)25/h2-11,17H,1H3,(H,21,22).
What are the key properties of 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine?
3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine has a molecular weight of 399.25 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133414684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).