4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline

C26H44N4 — CID 167196924

IUPAC4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline
SMILESNc1ccc(C(NC2CCC(CC3CCCCC3N)CC2)C2CCC(N)CC2)cc1
InChIInChI=1S/C26H44N4/c27-22-11-7-19(8-12-22)26(20-9-13-23(28)14-10-20)30-24-15-5-18(6-16-24)17-21-3-1-2-4-25(21)29/h7-8,11-12,18,20-21,23-26,30H,1-6,9-10,13-17,27-29H2
InChIKeyKDLDSYQGOXZTKR-UHFFFAOYSA-N
MW412.67 g/mol
LogP4.88
Rot. Bonds6

About 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline

4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline (PubChem CID 167196924) has the molecular formula C26H44N4 and a molecular weight of 412.67 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline
PubChem CID167196924
Molecular FormulaC26H44N4
Molecular Weight412.67 g/mol
Exact Mass412.36
IUPAC Name4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline
SMILESNc1ccc(C(NC2CCC(CC3CCCCC3N)CC2)C2CCC(N)CC2)cc1
InChIInChI=1S/C26H44N4/c27-22-11-7-19(8-12-22)26(20-9-13-23(28)14-10-20)30-24-15-5-18(6-16-24)17-21-3-1-2-4-25(21)29/h7-8,11-12,18,20-21,23-26,30H,1-6,9-10,13-17,27-29H2
InChIKeyKDLDSYQGOXZTKR-UHFFFAOYSA-N
XLogP4.88
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline?
The IUPAC name of 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline (CID 167196924) is 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline.
What is the SMILES notation for 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline?
The canonical SMILES for 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline is Nc1ccc(C(NC2CCC(CC3CCCCC3N)CC2)C2CCC(N)CC2)cc1.
What is the InChIKey of 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline?
The InChIKey is KDLDSYQGOXZTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4/c27-22-11-7-19(8-12-22)26(20-9-13-23(28)14-10-20)30-24-15-5-18(6-16-24)17-21-3-1-2-4-25(21)29/h7-8,11-12,18,20-21,23-26,30H,1-6,9-10,13-17,27-29H2.
What are the key properties of 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline?
4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline has a molecular weight of 412.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)-[[4-[(2-aminocyclohexyl)methyl]cyclohexyl]amino]methyl]aniline is sourced from PubChem (CID 167196924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).