N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine

C13H11Cl2N3O2 — CID 28544299

IUPACN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2/c1-8(11-4-2-9(14)6-12(11)15)17-13-5-3-10(7-16-13)18(19)20/h2-8H,1H3,(H,16,17)/t8-/m0/s1
InChIKeyMECIHSPPVZNTDE-QMMMGPOBSA-N
MW312.16 g/mol
LogP4.47
Rot. Bonds4

About N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 28544299) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID28544299
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2/c1-8(11-4-2-9(14)6-12(11)15)17-13-5-3-10(7-16-13)18(19)20/h2-8H,1H3,(H,16,17)/t8-/m0/s1
InChIKeyMECIHSPPVZNTDE-QMMMGPOBSA-N
XLogP4.47
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.47
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-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]pyridin-2-amine
CID 43110954
N-(2,4-dichlorophenyl)-5-nitropyridin-2-amine
CID 4764041
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 133314590
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
N-[(1S)-1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 7230667
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28514790
N-[1-[5-(benzimidazol-1-yl)-4-(2,4-dichlorophenyl)pyrimidin-2-yl]ethyl]-5-nitropyridin-2-amine
CID 173279091
5-nitro-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyridin-2-amine
CID 99802719

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine (CID 28544299) is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine is C[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is MECIHSPPVZNTDE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c1-8(11-4-2-9(14)6-12(11)15)17-13-5-3-10(7-16-13)18(19)20/h2-8H,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine?
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 312.16 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 28544299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).