3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline

C14H14IN3O2 — CID 106494629

IUPAC3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
SMILESCc1cccc(CN(C)c2ccc([N+](=O)[O-])c(I)c2)n1
InChIInChI=1S/C14H14IN3O2/c1-10-4-3-5-11(16-10)9-17(2)12-6-7-14(18(19)20)13(15)8-12/h3-8H,9H2,1-2H3
InChIKeyJWLSYCKQBJOLFZ-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.54
Rot. Bonds4

About 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline

3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline (PubChem CID 106494629) has the molecular formula C14H14IN3O2 and a molecular weight of 383.19 g/mol. Its IUPAC name is 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
PubChem CID106494629
Molecular FormulaC14H14IN3O2
Molecular Weight383.19 g/mol
Exact Mass383.01
IUPAC Name3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
SMILESCc1cccc(CN(C)c2ccc([N+](=O)[O-])c(I)c2)n1
InChIInChI=1S/C14H14IN3O2/c1-10-4-3-5-11(16-10)9-17(2)12-6-7-14(18(19)20)13(15)8-12/h3-8H,9H2,1-2H3
InChIKeyJWLSYCKQBJOLFZ-UHFFFAOYSA-N
XLogP3.54
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
CID 106494149
3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 113233630
2-chloro-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]pyridin-4-amine
CID 102824317
N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 102180294
3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 106494493
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
N'-hydroxy-2-methyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarboximidamide
CID 81273309
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
1-(4-methyl-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960854
1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
CID 104529552
3-(aminomethyl)-5-fluoro-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 102814188

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The IUPAC name of 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline (CID 106494629) is 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline is Cc1cccc(CN(C)c2ccc([N+](=O)[O-])c(I)c2)n1.
What is the InChIKey of 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The InChIKey is JWLSYCKQBJOLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O2/c1-10-4-3-5-11(16-10)9-17(2)12-6-7-14(18(19)20)13(15)8-12/h3-8H,9H2,1-2H3.
What are the key properties of 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline has a molecular weight of 383.19 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline is sourced from PubChem (CID 106494629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).