aniline;benzene;ethane;iodomethane

C18H31I2N — CID 161231070

IUPACaniline;benzene;ethane;iodomethane
SMILESCC.CC.CI.CI.Nc1ccccc1.c1ccccc1
InChIInChI=1S/C6H7N.C6H6.2C2H6.2CH3I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;4*1-2/h1-5H,7H2;1-6H;2*1-2H3;2*1H3
InChIKeyUYTGONMIKJLONS-UHFFFAOYSA-N
MW515.26 g/mol
LogP7.11
Rot. Bonds

About aniline;benzene;ethane;iodomethane

aniline;benzene;ethane;iodomethane (PubChem CID 161231070) has the molecular formula C18H31I2N and a molecular weight of 515.26 g/mol. Its IUPAC name is aniline;benzene;ethane;iodomethane.

Molecular Properties

Compound Nameaniline;benzene;ethane;iodomethane
PubChem CID161231070
Molecular FormulaC18H31I2N
Molecular Weight515.26 g/mol
Exact Mass515.05
IUPAC Nameaniline;benzene;ethane;iodomethane
SMILESCC.CC.CI.CI.Nc1ccccc1.c1ccccc1
InChIInChI=1S/C6H7N.C6H6.2C2H6.2CH3I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;4*1-2/h1-5H,7H2;1-6H;2*1-2H3;2*1H3
InChIKeyUYTGONMIKJLONS-UHFFFAOYSA-N
XLogP7.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.26
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze aniline;benzene;ethane;iodomethane 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

aniline;diiodovanadium;ethane
CID 159503763
aniline;carbanide;ethane;yttrium
CID 160556611
aniline;ethane;2-methylpropane
CID 158321840
aniline;methanol
CID 140536335
aniline;methylphosphane
CID 142605603
aniline;mercury(2+)
CID 23616182
aniline;azane
CID 171780637
aniline;mercury
CID 54604260
aniline;niobium
CID 161015220
aniline;ethane;2-methylprop-1-ene
CID 123218647
aniline;ethane;methoxyphosphane
CID 90767578
aniline;carbanide;hafnium
CID 158735732

Frequently Asked Questions

What is the IUPAC name of aniline;benzene;ethane;iodomethane?
The IUPAC name of aniline;benzene;ethane;iodomethane (CID 161231070) is aniline;benzene;ethane;iodomethane.
What is the SMILES notation for aniline;benzene;ethane;iodomethane?
The canonical SMILES for aniline;benzene;ethane;iodomethane is CC.CC.CI.CI.Nc1ccccc1.c1ccccc1.
What is the InChIKey of aniline;benzene;ethane;iodomethane?
The InChIKey is UYTGONMIKJLONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C6H6.2C2H6.2CH3I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;4*1-2/h1-5H,7H2;1-6H;2*1-2H3;2*1H3.
What are the key properties of aniline;benzene;ethane;iodomethane?
aniline;benzene;ethane;iodomethane has a molecular weight of 515.26 g/mol, XLogP of 7.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;benzene;ethane;iodomethane is sourced from PubChem (CID 161231070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).