2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline

C14H15N3O2 — CID 104757609

IUPAC2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cccnc1
InChIInChI=1S/C14H15N3O2/c1-10-6-11(2)14(17(18)19)7-13(10)16-9-12-4-3-5-15-8-12/h3-8,16H,9H2,1-2H3
InChIKeyFXAVVTLMCZWITR-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.22
Rot. Bonds4

About 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline

2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 104757609) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID104757609
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cccnc1
InChIInChI=1S/C14H15N3O2/c1-10-6-11(2)14(17(18)19)7-13(10)16-9-12-4-3-5-15-8-12/h3-8,16H,9H2,1-2H3
InChIKeyFXAVVTLMCZWITR-UHFFFAOYSA-N
XLogP3.22
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.22
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

2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
CID 104757482
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104
6-methyl-5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 80718550
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 113449722
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 47277007
N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 2902965
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
6-chloro-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 24904008

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline (CID 104757609) is 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1cccnc1.
What is the InChIKey of 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is FXAVVTLMCZWITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-6-11(2)14(17(18)19)7-13(10)16-9-12-4-3-5-15-8-12/h3-8,16H,9H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline?
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 257.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 104757609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).