N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine

C14H18N2 — CID 71090761

IUPACN-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine
SMILESC1=CC(NCCNc2ccccc2)=CCC1
InChIInChI=1S/C14H18N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1,3-5,7-10,15-16H,2,6,11-12H2
InChIKeyMCKVRSALIVIIBH-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.92
Rot. Bonds5

About N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine

N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine (PubChem CID 71090761) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine
PubChem CID71090761
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine
SMILESC1=CC(NCCNc2ccccc2)=CCC1
InChIInChI=1S/C14H18N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1,3-5,7-10,15-16H,2,6,11-12H2
InChIKeyMCKVRSALIVIIBH-UHFFFAOYSA-N
XLogP2.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-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-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine (CID 71090761) is N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine is C1=CC(NCCNc2ccccc2)=CCC1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine?
The InChIKey is MCKVRSALIVIIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1,3-5,7-10,15-16H,2,6,11-12H2.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine?
N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine has a molecular weight of 214.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 71090761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).