N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine

C17H19BrFN3O3 — CID 170437809

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine
SMILESCOc1ccc([N+](=O)[O-])c(C(C)(C)CNCc2cc(F)ccc2Br)n1
InChIInChI=1S/C17H19BrFN3O3/c1-17(2,10-20-9-11-8-12(19)4-5-13(11)18)16-14(22(23)24)6-7-15(21-16)25-3/h4-8,20H,9-10H2,1-3H3
InChIKeyAYRZDLSLHDPXET-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.97
Rot. Bonds7

About N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine

N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine (PubChem CID 170437809) has the molecular formula C17H19BrFN3O3 and a molecular weight of 412.26 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine
PubChem CID170437809
Molecular FormulaC17H19BrFN3O3
Molecular Weight412.26 g/mol
Exact Mass411.06
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine
SMILESCOc1ccc([N+](=O)[O-])c(C(C)(C)CNCc2cc(F)ccc2Br)n1
InChIInChI=1S/C17H19BrFN3O3/c1-17(2,10-20-9-11-8-12(19)4-5-13(11)18)16-14(22(23)24)6-7-15(21-16)25-3/h4-8,20H,9-10H2,1-3H3
InChIKeyAYRZDLSLHDPXET-UHFFFAOYSA-N
XLogP3.97
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.97
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

N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 61016314
N-[(2-bromo-5-fluorophenyl)methyl]-4,6-dimethoxypyrimidin-2-amine
CID 115354999
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate
CID 170612180
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 62990430
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43443534
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749067
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
6-methoxy-N-[(2-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 79881497
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66100038

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine (CID 170437809) is N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine is COc1ccc([N+](=O)[O-])c(C(C)(C)CNCc2cc(F)ccc2Br)n1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine?
The InChIKey is AYRZDLSLHDPXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O3/c1-17(2,10-20-9-11-8-12(19)4-5-13(11)18)16-14(22(23)24)6-7-15(21-16)25-3/h4-8,20H,9-10H2,1-3H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine has a molecular weight of 412.26 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-(6-methoxy-3-nitro-2-pyridinyl)-2-methylpropan-1-amine is sourced from PubChem (CID 170437809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).