1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine

C14H21IN2 — CID 66082123

IUPAC1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine
SMILESCC1CCC(Nc2ccc(I)cc2N)CC1C
InChIInChI=1S/C14H21IN2/c1-9-3-5-12(7-10(9)2)17-14-6-4-11(15)8-13(14)16/h4,6,8-10,12,17H,3,5,7,16H2,1-2H3
InChIKeyDLNWFZJAANKEFG-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.11
Rot. Bonds2

About 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine

1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine (PubChem CID 66082123) has the molecular formula C14H21IN2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine
PubChem CID66082123
Molecular FormulaC14H21IN2
Molecular Weight344.24 g/mol
Exact Mass344.07
IUPAC Name1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine
SMILESCC1CCC(Nc2ccc(I)cc2N)CC1C
InChIInChI=1S/C14H21IN2/c1-9-3-5-12(7-10(9)2)17-14-6-4-11(15)8-13(14)16/h4,6,8-10,12,17H,3,5,7,16H2,1-2H3
InChIKeyDLNWFZJAANKEFG-UHFFFAOYSA-N
XLogP4.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine?
The IUPAC name of 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine (CID 66082123) is 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine is CC1CCC(Nc2ccc(I)cc2N)CC1C.
What is the InChIKey of 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine?
The InChIKey is DLNWFZJAANKEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2/c1-9-3-5-12(7-10(9)2)17-14-6-4-11(15)8-13(14)16/h4,6,8-10,12,17H,3,5,7,16H2,1-2H3.
What are the key properties of 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine?
1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine has a molecular weight of 344.24 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 66082123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).