3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine

C12H11BrN4O2 — CID 103877877

IUPAC3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine
SMILESCC(Nc1c(Br)cncc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C12H11BrN4O2/c1-8(10-4-2-3-5-15-10)16-12-9(13)6-14-7-11(12)17(18)19/h2-8H,1H3,(H,14,16)
InChIKeyMWUHFBFUKIAQMM-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.32
Rot. Bonds4

About 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine

3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine (PubChem CID 103877877) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine
PubChem CID103877877
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine
SMILESCC(Nc1c(Br)cncc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C12H11BrN4O2/c1-8(10-4-2-3-5-15-10)16-12-9(13)6-14-7-11(12)17(18)19/h2-8H,1H3,(H,14,16)
InChIKeyMWUHFBFUKIAQMM-UHFFFAOYSA-N
XLogP3.32
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.32
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

6-nitro-N-(1-pyridin-2-ylethyl)pyridin-3-amine
CID 60631531
3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
CID 114202605
2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
CID 40714525
3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine
CID 103519288
2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103519311
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline
CID 82865241
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66102193
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
5-methyl-N-(1-pyridin-2-ylethyl)pyridin-3-amine
CID 115922253
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine?
The IUPAC name of 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine (CID 103877877) is 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine?
The canonical SMILES for 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine is CC(Nc1c(Br)cncc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine?
The InChIKey is MWUHFBFUKIAQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-8(10-4-2-3-5-15-10)16-12-9(13)6-14-7-11(12)17(18)19/h2-8H,1H3,(H,14,16).
What are the key properties of 3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine?
3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine has a molecular weight of 323.15 g/mol, XLogP of 3.32, 4 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-(1-pyridin-2-ylethyl)pyridin-4-amine is sourced from PubChem (CID 103877877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).