4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine

C8H13ClN2 — CID 154425048

IUPAC4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine
SMILESCNC1(N)C=C(C)C(Cl)=CC1
InChIInChI=1S/C8H13ClN2/c1-6-5-8(10,11-2)4-3-7(6)9/h3,5,11H,4,10H2,1-2H3
InChIKeyYIHGYACVMSRXJG-UHFFFAOYSA-N
MW172.66 g/mol
LogP1.33
Rot. Bonds1

About 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine

4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 154425048) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine
PubChem CID154425048
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine
SMILESCNC1(N)C=C(C)C(Cl)=CC1
InChIInChI=1S/C8H13ClN2/c1-6-5-8(10,11-2)4-3-7(6)9/h3,5,11H,4,10H2,1-2H3
InChIKeyYIHGYACVMSRXJG-UHFFFAOYSA-N
XLogP1.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine (CID 154425048) is 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine is CNC1(N)C=C(C)C(Cl)=CC1.
What is the InChIKey of 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is YIHGYACVMSRXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-6-5-8(10,11-2)4-3-7(6)9/h3,5,11H,4,10H2,1-2H3.
What are the key properties of 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine?
4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 172.66 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 154425048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).