4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine

C7H11ClN2 — CID 154425047

IUPAC4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine
SMILESCNC1(N)C=CC(Cl)=CC1
InChIInChI=1S/C7H11ClN2/c1-10-7(9)4-2-6(8)3-5-7/h2-4,10H,5,9H2,1H3
InChIKeyXBFDLBGCDRLTPT-UHFFFAOYSA-N
MW158.63 g/mol
LogP0.94
Rot. Bonds1

About 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine

4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 154425047) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine
PubChem CID154425047
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine
SMILESCNC1(N)C=CC(Cl)=CC1
InChIInChI=1S/C7H11ClN2/c1-10-7(9)4-2-6(8)3-5-7/h2-4,10H,5,9H2,1H3
InChIKeyXBFDLBGCDRLTPT-UHFFFAOYSA-N
XLogP0.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 50.94
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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Related Compounds

5-fluoro-1-N,1-N'-dimethylcyclohexa-2,4-diene-1,1-diamine
CID 154507667
1-N',4-N-dimethylcyclohexa-2,4-diene-1,1,4-triamine
CID 69585129
2-ethyl-1H-pyridin-2-amine
CID 70264724
1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine
CID 129182146
(4Z)-6-chloro-N-methylhepta-4,6-dien-3-amine
CID 137417438
1-N,1-N'-dimethylcyclohexa-2,4-diene-1,1-diamine
CID 141002110
5-Chloro-2-ethyl-1,2-dihydropyridine
CID 144229293
1-N,1-N',1-N'-trimethylcyclohexa-2,4-diene-1,1-diamine
CID 152111467
5-chloro-2-methyl-1H-pyridin-2-amine
CID 153913532
4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine
CID 154425048
2-chloro-N-methylcyclohexa-1,3-dien-1-amine
CID 167200006
4-chloro-N,2-dimethyl-1H-pyridin-2-amine
CID 174519142

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine (CID 154425047) is 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine is CNC1(N)C=CC(Cl)=CC1.
What is the InChIKey of 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is XBFDLBGCDRLTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2/c1-10-7(9)4-2-6(8)3-5-7/h2-4,10H,5,9H2,1H3.
What are the key properties of 4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine?
4-chloro-1-N'-methylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 158.63 g/mol, XLogP of 0.94, 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'-methylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 154425047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).