3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine

C14H18Cl2N2 — CID 67481041

IUPAC3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine
SMILESCC1(C)CC(N)(N)CC(Cl)=C1c1ccccc1Cl
InChIInChI=1S/C14H18Cl2N2/c1-13(2)8-14(17,18)7-11(16)12(13)9-5-3-4-6-10(9)15/h3-6H,7-8,17-18H2,1-2H3
InChIKeyXGHDHQZFVKTWTO-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.72
Rot. Bonds1

About 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine

3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine (PubChem CID 67481041) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine.

Molecular Properties

Compound Name3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine
PubChem CID67481041
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine
SMILESCC1(C)CC(N)(N)CC(Cl)=C1c1ccccc1Cl
InChIInChI=1S/C14H18Cl2N2/c1-13(2)8-14(17,18)7-11(16)12(13)9-5-3-4-6-10(9)15/h3-6H,7-8,17-18H2,1-2H3
InChIKeyXGHDHQZFVKTWTO-UHFFFAOYSA-N
XLogP3.72
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.72
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 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine?
The IUPAC name of 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine (CID 67481041) is 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine.
What is the SMILES notation for 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine?
The canonical SMILES for 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine is CC1(C)CC(N)(N)CC(Cl)=C1c1ccccc1Cl.
What is the InChIKey of 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine?
The InChIKey is XGHDHQZFVKTWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c1-13(2)8-14(17,18)7-11(16)12(13)9-5-3-4-6-10(9)15/h3-6H,7-8,17-18H2,1-2H3.
What are the key properties of 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine?
3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine has a molecular weight of 285.22 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chlorophenyl)-5,5-dimethylcyclohex-3-ene-1,1-diamine is sourced from PubChem (CID 67481041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).