N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine

C9H16N2 — CID 89363928

IUPACN'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine
SMILESCNCCNC1=CC=CCC1
InChIInChI=1S/C9H16N2/c1-10-7-8-11-9-5-3-2-4-6-9/h2-3,5,10-11H,4,6-8H2,1H3
InChIKeyCZCFOXZMSLWMTL-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.03
Rot. Bonds4

About N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine

N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine (PubChem CID 89363928) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine
PubChem CID89363928
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC NameN'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine
SMILESCNCCNC1=CC=CCC1
InChIInChI=1S/C9H16N2/c1-10-7-8-11-9-5-3-2-4-6-9/h2-3,5,10-11H,4,6-8H2,1H3
InChIKeyCZCFOXZMSLWMTL-UHFFFAOYSA-N
XLogP1.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine?
The IUPAC name of N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine (CID 89363928) is N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine?
The canonical SMILES for N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine is CNCCNC1=CC=CCC1.
What is the InChIKey of N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine?
The InChIKey is CZCFOXZMSLWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-10-7-8-11-9-5-3-2-4-6-9/h2-3,5,10-11H,4,6-8H2,1H3.
What are the key properties of N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine?
N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine has a molecular weight of 152.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexa-1,3-dien-1-yl-N-methylethane-1,2-diamine is sourced from PubChem (CID 89363928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).