4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine

C13H12ClN3O2 — CID 24903149

IUPAC4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1c(Cl)ccnc1NCCc1ccccc1
InChIInChI=1S/C13H12ClN3O2/c14-11-7-9-16-13(12(11)17(18)19)15-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyPKJGRHLIHLANAG-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.30
Rot. Bonds5

About 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine

4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine (PubChem CID 24903149) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine
PubChem CID24903149
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1c(Cl)ccnc1NCCc1ccccc1
InChIInChI=1S/C13H12ClN3O2/c14-11-7-9-16-13(12(11)17(18)19)15-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyPKJGRHLIHLANAG-UHFFFAOYSA-N
XLogP3.30
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 24903327
4-chloro-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903165
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490010
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23490007
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
2-[2-(2-methylphenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711333
N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
CID 9250600
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
5-nitro-4-N-(oxolan-2-ylmethyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23481474

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine?
The IUPAC name of 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine (CID 24903149) is 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine.
What is the SMILES notation for 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine?
The canonical SMILES for 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine is O=[N+]([O-])c1c(Cl)ccnc1NCCc1ccccc1.
What is the InChIKey of 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine?
The InChIKey is PKJGRHLIHLANAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-11-7-9-16-13(12(11)17(18)19)15-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16).
What are the key properties of 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine?
4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine has a molecular weight of 277.71 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine is sourced from PubChem (CID 24903149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).