N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine

C18H29IN2 — CID 63452116

IUPACN'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine
SMILESCC(NCCCN(C)C1CCCCC1)c1ccc(I)cc1
InChIInChI=1S/C18H29IN2/c1-15(16-9-11-17(19)12-10-16)20-13-6-14-21(2)18-7-4-3-5-8-18/h9-12,15,18,20H,3-8,13-14H2,1-2H3
InChIKeyMHLXZWBAOFLOOI-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.60
Rot. Bonds7

About N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine

N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine (PubChem CID 63452116) has the molecular formula C18H29IN2 and a molecular weight of 400.35 g/mol. Its IUPAC name is N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine
PubChem CID63452116
Molecular FormulaC18H29IN2
Molecular Weight400.35 g/mol
Exact Mass400.14
IUPAC NameN'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine
SMILESCC(NCCCN(C)C1CCCCC1)c1ccc(I)cc1
InChIInChI=1S/C18H29IN2/c1-15(16-9-11-17(19)12-10-16)20-13-6-14-21(2)18-7-4-3-5-8-18/h9-12,15,18,20H,3-8,13-14H2,1-2H3
InChIKeyMHLXZWBAOFLOOI-UHFFFAOYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N'-cyclohexyl-N'-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]propane-1,3-diamine
CID 115708161
N-(2-cyclohexylethyl)-1-(4-iodophenyl)ethanamine
CID 63448536
N'-cyclopentyl-N-[1-(4-ethylphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 63314482
N'-cyclohexyl-N'-methyl-N-(1-thiophen-2-ylethyl)propane-1,3-diamine
CID 54880288
N'-cyclohexyl-N'-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]propane-1,3-diamine
CID 60981235
N-(cyclohexylmethyl)-1-(4-iodophenyl)ethanamine
CID 43775619
N'-cyclopropyl-N'-methyl-N-propan-2-ylpropane-1,3-diamine
CID 60852014
N'-cyclohexyl-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpropane-1,3-diamine
CID 60980294
N'-cyclohexyl-N'-methyl-N-(3-methylpentan-2-yl)propane-1,3-diamine
CID 54880326
N'-cyclopropyl-N'-methyl-N-(1-phenylethyl)ethane-1,2-diamine
CID 62975342
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314707

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine (CID 63452116) is N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine is CC(NCCCN(C)C1CCCCC1)c1ccc(I)cc1.
What is the InChIKey of N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine?
The InChIKey is MHLXZWBAOFLOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29IN2/c1-15(16-9-11-17(19)12-10-16)20-13-6-14-21(2)18-7-4-3-5-8-18/h9-12,15,18,20H,3-8,13-14H2,1-2H3.
What are the key properties of N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine?
N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine has a molecular weight of 400.35 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-[1-(4-iodophenyl)ethyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 63452116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).