N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine

C11H21N3 — CID 89307931

IUPACN'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine
SMILESNCCCNCCC1=CC=C(N)CC1
InChIInChI=1S/C11H21N3/c12-7-1-8-14-9-6-10-2-4-11(13)5-3-10/h2,4,14H,1,3,5-9,12-13H2
InChIKeyYRRWCOARIIZZKK-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.88
Rot. Bonds6

About N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine

N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine (PubChem CID 89307931) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine
PubChem CID89307931
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC NameN'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine
SMILESNCCCNCCC1=CC=C(N)CC1
InChIInChI=1S/C11H21N3/c12-7-1-8-14-9-6-10-2-4-11(13)5-3-10/h2,4,14H,1,3,5-9,12-13H2
InChIKeyYRRWCOARIIZZKK-UHFFFAOYSA-N
XLogP0.88
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine (CID 89307931) is N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine is NCCCNCCC1=CC=C(N)CC1.
What is the InChIKey of N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine?
The InChIKey is YRRWCOARIIZZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c12-7-1-8-14-9-6-10-2-4-11(13)5-3-10/h2,4,14H,1,3,5-9,12-13H2.
What are the key properties of N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine?
N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine has a molecular weight of 195.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-aminocyclohexa-1,3-dien-1-yl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 89307931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).