N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine

C13H12ClN3O2 — CID 18194894

IUPACN-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCc2cccc(Cl)c2)nc1
InChIInChI=1S/C13H12ClN3O2/c14-11-3-1-2-10(8-11)6-7-15-13-5-4-12(9-16-13)17(18)19/h1-5,8-9H,6-7H2,(H,15,16)
InChIKeyBCTVHBQATFYHMS-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.30
Rot. Bonds5

About N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine

N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 18194894) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID18194894
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCc2cccc(Cl)c2)nc1
InChIInChI=1S/C13H12ClN3O2/c14-11-3-1-2-10(8-11)6-7-15-13-5-4-12(9-16-13)17(18)19/h1-5,8-9H,6-7H2,(H,15,16)
InChIKeyBCTVHBQATFYHMS-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'}

Analyze N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28514790
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine
CID 16564066
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
CID 9250600
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678575
5-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 113253354
N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 174438257
azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone
CID 109161934
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
CID 133295463
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine (CID 18194894) is N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCc2cccc(Cl)c2)nc1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is BCTVHBQATFYHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-11-3-1-2-10(8-11)6-7-15-13-5-4-12(9-16-13)17(18)19/h1-5,8-9H,6-7H2,(H,15,16).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine?
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-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 N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 18194894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).