3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine

C17H19BrN4O2 — CID 133439643

IUPAC3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2N2CCCCC2)c(Br)c1
InChIInChI=1S/C17H19BrN4O2/c18-15-10-14(22(23)24)12-20-17(15)19-11-13-6-2-3-7-16(13)21-8-4-1-5-9-21/h2-3,6-7,10,12H,1,4-5,8-9,11H2,(H,19,20)
InChIKeySSRPKILQTIXNBJ-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.35
Rot. Bonds5

About 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine

3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine (PubChem CID 133439643) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
PubChem CID133439643
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2N2CCCCC2)c(Br)c1
InChIInChI=1S/C17H19BrN4O2/c18-15-10-14(22(23)24)12-20-17(15)19-11-13-6-2-3-7-16(13)21-8-4-1-5-9-21/h2-3,6-7,10,12H,1,4-5,8-9,11H2,(H,19,20)
InChIKeySSRPKILQTIXNBJ-UHFFFAOYSA-N
XLogP4.35
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.35
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

5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439624
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 79535255
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244
3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine
CID 79535598
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 133439770
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 81090772
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423
5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 133439615

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine (CID 133439643) is 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine is O=[N+]([O-])c1cnc(NCc2ccccc2N2CCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine?
The InChIKey is SSRPKILQTIXNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c18-15-10-14(22(23)24)12-20-17(15)19-11-13-6-2-3-7-16(13)21-8-4-1-5-9-21/h2-3,6-7,10,12H,1,4-5,8-9,11H2,(H,19,20).
What are the key properties of 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine?
3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine has a molecular weight of 391.27 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 133439643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).