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

C13H12ClN3O2 — CID 9250600

IUPACN-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCCc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3O2/c14-11-4-1-3-10(9-11)6-8-16-13-12(17(18)19)5-2-7-15-13/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyDMKKCJSSSIDGOK-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.30
Rot. Bonds5

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

N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine (PubChem CID 9250600) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
PubChem CID9250600
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCCc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3O2/c14-11-4-1-3-10(9-11)6-8-16-13-12(17(18)19)5-2-7-15-13/h1-5,7,9H,6,8H2,(H,15,16)
InChIKeyDMKKCJSSSIDGOK-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

N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
CID 133304898
2-[2-(3-chlorophenyl)ethylamino]pyridine-3-carbonitrile
CID 39743124
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9110580
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 113253242
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
7-[2-(3-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 24903149
N-[2-(3-fluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138476

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine (CID 9250600) is N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1NCCc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is DMKKCJSSSIDGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-11-4-1-3-10(9-11)6-8-16-13-12(17(18)19)5-2-7-15-13/h1-5,7,9H,6,8H2,(H,15,16).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine?
N-[2-(3-chlorophenyl)ethyl]-3-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]-3-nitropyridin-2-amine is sourced from PubChem (CID 9250600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).