N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

C15H17N3O2 — CID 43524371

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESCc1c(CNC(C)c2ccccn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2/c1-11-13(6-5-8-15(11)18(19)20)10-17-12(2)14-7-3-4-9-16-14/h3-9,12,17H,10H2,1-2H3
InChIKeyQBIOHGSUPUINIY-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.15
Rot. Bonds5

About N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (PubChem CID 43524371) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
PubChem CID43524371
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESCc1c(CNC(C)c2ccccn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2/c1-11-13(6-5-8-15(11)18(19)20)10-17-12(2)14-7-3-4-9-16-14/h3-9,12,17H,10H2,1-2H3
InChIKeyQBIOHGSUPUINIY-UHFFFAOYSA-N
XLogP3.15
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.15
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-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 103114749
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81406489
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 81401879
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 103114569
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303
1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 61469476
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (CID 43524371) is N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is Cc1c(CNC(C)c2ccccn2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The InChIKey is QBIOHGSUPUINIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-13(6-5-8-15(11)18(19)20)10-17-12(2)14-7-3-4-9-16-14/h3-9,12,17H,10H2,1-2H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine has a molecular weight of 271.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 43524371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).