N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

C14H16IN3 — CID 43254701

IUPACN-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2Nc1ccccc1I
InChIInChI=1S/C14H16IN3/c1-18-14-8-4-7-12(10(14)9-16-18)17-13-6-3-2-5-11(13)15/h2-3,5-6,9,12,17H,4,7-8H2,1H3
InChIKeyZZKKEMGUNMHEAI-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.51
Rot. Bonds2

About N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 43254701) has the molecular formula C14H16IN3 and a molecular weight of 353.21 g/mol. Its IUPAC name is N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID43254701
Molecular FormulaC14H16IN3
Molecular Weight353.21 g/mol
Exact Mass353.04
IUPAC NameN-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2Nc1ccccc1I
InChIInChI=1S/C14H16IN3/c1-18-14-8-4-7-12(10(14)9-16-18)17-13-6-3-2-5-11(13)15/h2-3,5-6,9,12,17H,4,7-8H2,1H3
InChIKeyZZKKEMGUNMHEAI-UHFFFAOYSA-N
XLogP3.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.51
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

N-(2-chlorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254584
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid
CID 43254716
N-(4-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254699
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)isoquinolin-5-amine
CID 43681415
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-1H-indazol-7-amine
CID 43731062
1-methyl-N-(4-methyl-3-pyridinyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 63329281
N-(2,4-difluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254589
N-(4-chloro-2-fluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43716682
N-(2-bromo-4-fluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254693
N-benzyl-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247637
N-(6-fluoro-2-pyridinyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 113234559
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-1,3-benzoxazol-2-amine
CID 47053661

Frequently Asked Questions

What is the IUPAC name of N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 43254701) is N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2Nc1ccccc1I.
What is the InChIKey of N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is ZZKKEMGUNMHEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3/c1-18-14-8-4-7-12(10(14)9-16-18)17-13-6-3-2-5-11(13)15/h2-3,5-6,9,12,17H,4,7-8H2,1H3.
What are the key properties of N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 353.21 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 43254701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).