5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine

C14H13BrClN3O2 — CID 62980506

IUPAC5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
SMILESCC(c1ccc(Cl)cc1)N(C)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN3O2/c1-9(10-3-5-12(16)6-4-10)18(2)14-13(19(20)21)7-11(15)8-17-14/h3-9H,1-2H3
InChIKeyQDVRUBXQCDNNKD-UHFFFAOYSA-N
MW370.63 g/mol
LogP4.60
Rot. Bonds4

About 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine

5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine (PubChem CID 62980506) has the molecular formula C14H13BrClN3O2 and a molecular weight of 370.63 g/mol. Its IUPAC name is 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
PubChem CID62980506
Molecular FormulaC14H13BrClN3O2
Molecular Weight370.63 g/mol
Exact Mass368.99
IUPAC Name5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
SMILESCC(c1ccc(Cl)cc1)N(C)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN3O2/c1-9(10-3-5-12(16)6-4-10)18(2)14-13(19(20)21)7-11(15)8-17-14/h3-9H,1-2H3
InChIKeyQDVRUBXQCDNNKD-UHFFFAOYSA-N
XLogP4.60
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 54.60
H-Bond Donors ≤ 50
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

5-bromo-N-[1-(2-fluorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 63008221
3-(aminomethyl)-5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methylpyridin-2-amine
CID 62984905
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751680
5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 61415070
5-bromo-N-cyclohexyl-N-methyl-3-nitropyridin-2-amine
CID 61374136
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
[5-chloro-6-[1-(4-chlorophenyl)ethyl-methylamino]-3-pyridinyl]methanol
CID 62978853
5-amino-6-[1-(4-chlorophenyl)ethyl-methylamino]pyridine-3-carboxylic acid
CID 81446929
6-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 62985307
4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970404
3-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-N-methylpyrazin-2-amine
CID 130297463
3-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970746

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine (CID 62980506) is 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine is CC(c1ccc(Cl)cc1)N(C)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine?
The InChIKey is QDVRUBXQCDNNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O2/c1-9(10-3-5-12(16)6-4-10)18(2)14-13(19(20)21)7-11(15)8-17-14/h3-9H,1-2H3.
What are the key properties of 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine?
5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine has a molecular weight of 370.63 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 62980506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).