4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline

C12H14IN3 — CID 115909524

IUPAC4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCc1cc(I)ccc1NCc1ccn(C)n1
InChIInChI=1S/C12H14IN3/c1-9-7-10(13)3-4-12(9)14-8-11-5-6-16(2)15-11/h3-7,14H,8H2,1-2H3
InChIKeyNTMJCJGWFOUZCO-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.95
Rot. Bonds3

About 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline

4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline (PubChem CID 115909524) has the molecular formula C12H14IN3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
PubChem CID115909524
Molecular FormulaC12H14IN3
Molecular Weight327.17 g/mol
Exact Mass327.02
IUPAC Name4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
SMILESCc1cc(I)ccc1NCc1ccn(C)n1
InChIInChI=1S/C12H14IN3/c1-9-7-10(13)3-4-12(9)14-8-11-5-6-16(2)15-11/h3-7,14H,8H2,1-2H3
InChIKeyNTMJCJGWFOUZCO-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82867128
5-iodo-3-N-[(1-methylpyrazol-3-yl)methyl]pyridine-2,3-diamine
CID 138522268
4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866817
4-bromo-3,5-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 103579685
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-iodo-2-methylaniline
CID 113219307
4-iodo-2-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760091
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
2,3,5-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866486
N-[(1-ethylpyrazol-3-yl)methyl]-2,4-dimethylaniline
CID 19619205
N-[(4-ethylphenyl)methyl]-4-iodo-2-methylaniline
CID 43716986
2,5-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]pyrazol-3-amine;hydrochloride
CID 126965380
2-hydroxy-5-iodo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 103877808

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline (CID 115909524) is 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline is Cc1cc(I)ccc1NCc1ccn(C)n1.
What is the InChIKey of 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline?
The InChIKey is NTMJCJGWFOUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3/c1-9-7-10(13)3-4-12(9)14-8-11-5-6-16(2)15-11/h3-7,14H,8H2,1-2H3.
What are the key properties of 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline?
4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline has a molecular weight of 327.17 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 115909524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).