N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine

C12H22N2 — CID 166804055

IUPACN-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine
SMILESCCNCNC(C)C1=CC=CCC1C
InChIInChI=1S/C12H22N2/c1-4-13-9-14-11(3)12-8-6-5-7-10(12)2/h5-6,8,10-11,13-14H,4,7,9H2,1-3H3
InChIKeyRIAYQESNDBIQHQ-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.05
Rot. Bonds5

About N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine

N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine (PubChem CID 166804055) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine.

Molecular Properties

Compound NameN-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine
PubChem CID166804055
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine
SMILESCCNCNC(C)C1=CC=CCC1C
InChIInChI=1S/C12H22N2/c1-4-13-9-14-11(3)12-8-6-5-7-10(12)2/h5-6,8,10-11,13-14H,4,7,9H2,1-3H3
InChIKeyRIAYQESNDBIQHQ-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine 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 N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine?
The IUPAC name of N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine (CID 166804055) is N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine.
What is the SMILES notation for N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine?
The canonical SMILES for N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine is CCNCNC(C)C1=CC=CCC1C.
What is the InChIKey of N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine?
The InChIKey is RIAYQESNDBIQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-13-9-14-11(3)12-8-6-5-7-10(12)2/h5-6,8,10-11,13-14H,4,7,9H2,1-3H3.
What are the key properties of N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine?
N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine has a molecular weight of 194.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]methanediamine is sourced from PubChem (CID 166804055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).