4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine

C12H22Cl2N2 — CID 44557967

IUPAC4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine
SMILESNC1CCC(C2CCC(N)C(Cl)C2)CC1Cl
InChIInChI=1S/C12H22Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h7-12H,1-6,15-16H2
InChIKeyTZHKMIZJQVHGMN-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.46
Rot. Bonds1

About 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine

4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine (PubChem CID 44557967) has the molecular formula C12H22Cl2N2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine.

Molecular Properties

Compound Name4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine
PubChem CID44557967
Molecular FormulaC12H22Cl2N2
Molecular Weight265.23 g/mol
Exact Mass264.12
IUPAC Name4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine
SMILESNC1CCC(C2CCC(N)C(Cl)C2)CC1Cl
InChIInChI=1S/C12H22Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h7-12H,1-6,15-16H2
InChIKeyTZHKMIZJQVHGMN-UHFFFAOYSA-N
XLogP2.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine?
The IUPAC name of 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine (CID 44557967) is 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine.
What is the SMILES notation for 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine?
The canonical SMILES for 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine is NC1CCC(C2CCC(N)C(Cl)C2)CC1Cl.
What is the InChIKey of 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine?
The InChIKey is TZHKMIZJQVHGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h7-12H,1-6,15-16H2.
What are the key properties of 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine?
4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine has a molecular weight of 265.23 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorocyclohexyl)-2-chlorocyclohexan-1-amine is sourced from PubChem (CID 44557967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).