N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine

C15H17N3O2 — CID 133304898

IUPACN-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCCc1ccc(CCNc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O2/c1-2-12-5-7-13(8-6-12)9-11-17-15-14(18(19)20)4-3-10-16-15/h3-8,10H,2,9,11H2,1H3,(H,16,17)
InChIKeyMLSCFYPVFIFUOM-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine

N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine (PubChem CID 133304898) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
PubChem CID133304898
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCCc1ccc(CCNc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O2/c1-2-12-5-7-13(8-6-12)9-11-17-15-14(18(19)20)4-3-10-16-15/h3-8,10H,2,9,11H2,1H3,(H,16,17)
InChIKeyMLSCFYPVFIFUOM-UHFFFAOYSA-N
XLogP3.21
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.21
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-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9110580
N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
CID 9250600
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 113253242
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 61068526
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
N'-ethyl-N-(3-nitro-2-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 133275460
N-but-2-ynyl-3-nitropyridin-2-amine
CID 115869256

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine (CID 133304898) is N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine is CCc1ccc(CCNc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is MLSCFYPVFIFUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-12-5-7-13(8-6-12)9-11-17-15-14(18(19)20)4-3-10-16-15/h3-8,10H,2,9,11H2,1H3,(H,16,17).
What are the key properties of N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine?
N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 271.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133304898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).