2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline

C13H17N3O2 — CID 114694729

IUPAC2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
SMILESCc1cccc([N+](=O)[O-])c1NCC1=CCNCC1
InChIInChI=1S/C13H17N3O2/c1-10-3-2-4-12(16(17)18)13(10)15-9-11-5-7-14-8-6-11/h2-5,14-15H,6-9H2,1H3
InChIKeyKDBFYAQRJSVSAC-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.23
Rot. Bonds4

About 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline

2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline (PubChem CID 114694729) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
PubChem CID114694729
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
SMILESCc1cccc([N+](=O)[O-])c1NCC1=CCNCC1
InChIInChI=1S/C13H17N3O2/c1-10-3-2-4-12(16(17)18)13(10)15-9-11-5-7-14-8-6-11/h2-5,14-15H,6-9H2,1H3
InChIKeyKDBFYAQRJSVSAC-UHFFFAOYSA-N
XLogP2.23
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694275
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721321
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
CID 113471825
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline
CID 103353989
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The IUPAC name of 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline (CID 114694729) is 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline is Cc1cccc([N+](=O)[O-])c1NCC1=CCNCC1.
What is the InChIKey of 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The InChIKey is KDBFYAQRJSVSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10-3-2-4-12(16(17)18)13(10)15-9-11-5-7-14-8-6-11/h2-5,14-15H,6-9H2,1H3.
What are the key properties of 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline has a molecular weight of 247.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline is sourced from PubChem (CID 114694729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).