4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine

C15H23IN2 — CID 66079741

IUPAC4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine
SMILESCC1CCCC(CCNc2ccc(I)cc2N)C1
InChIInChI=1S/C15H23IN2/c1-11-3-2-4-12(9-11)7-8-18-15-6-5-13(16)10-14(15)17/h5-6,10-12,18H,2-4,7-9,17H2,1H3
InChIKeyJFNGOESIOATKRB-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.50
Rot. Bonds4

About 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine

4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine (PubChem CID 66079741) has the molecular formula C15H23IN2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine
PubChem CID66079741
Molecular FormulaC15H23IN2
Molecular Weight358.27 g/mol
Exact Mass358.09
IUPAC Name4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine
SMILESCC1CCCC(CCNc2ccc(I)cc2N)C1
InChIInChI=1S/C15H23IN2/c1-11-3-2-4-12(9-11)7-8-18-15-6-5-13(16)10-14(15)17/h5-6,10-12,18H,2-4,7-9,17H2,1H3
InChIKeyJFNGOESIOATKRB-UHFFFAOYSA-N
XLogP4.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine (CID 66079741) is 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine is CC1CCCC(CCNc2ccc(I)cc2N)C1.
What is the InChIKey of 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine?
The InChIKey is JFNGOESIOATKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN2/c1-11-3-2-4-12(9-11)7-8-18-15-6-5-13(16)10-14(15)17/h5-6,10-12,18H,2-4,7-9,17H2,1H3.
What are the key properties of 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine?
4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine has a molecular weight of 358.27 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 66079741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).