[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid

C24H35N2O3P — CID 23967358

IUPAC[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
SMILESCC(C)c1ccc(CN(Cc2ccc(CP(=O)(O)O)cc2)C2CCC(N)CC2)cc1
InChIInChI=1S/C24H35N2O3P/c1-18(2)22-9-7-20(8-10-22)16-26(24-13-11-23(25)12-14-24)15-19-3-5-21(6-4-19)17-30(27,28)29/h3-10,18,23-24H,11-17,25H2,1-2H3,(H2,27,28,29)
InChIKeyXWFYYJOHGNBNTP-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.76
Rot. Bonds8

About [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid

[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid (PubChem CID 23967358) has the molecular formula C24H35N2O3P and a molecular weight of 430.53 g/mol. Its IUPAC name is [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
PubChem CID23967358
Molecular FormulaC24H35N2O3P
Molecular Weight430.53 g/mol
Exact Mass430.24
IUPAC Name[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
SMILESCC(C)c1ccc(CN(Cc2ccc(CP(=O)(O)O)cc2)C2CCC(N)CC2)cc1
InChIInChI=1S/C24H35N2O3P/c1-18(2)22-9-7-20(8-10-22)16-26(24-13-11-23(25)12-14-24)15-19-3-5-21(6-4-19)17-30(27,28)29/h3-10,18,23-24H,11-17,25H2,1-2H3,(H2,27,28,29)
InChIKeyXWFYYJOHGNBNTP-UHFFFAOYSA-N
XLogP4.76
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid (CID 23967358) is [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid is CC(C)c1ccc(CN(Cc2ccc(CP(=O)(O)O)cc2)C2CCC(N)CC2)cc1.
What is the InChIKey of [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid?
The InChIKey is XWFYYJOHGNBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N2O3P/c1-18(2)22-9-7-20(8-10-22)16-26(24-13-11-23(25)12-14-24)15-19-3-5-21(6-4-19)17-30(27,28)29/h3-10,18,23-24H,11-17,25H2,1-2H3,(H2,27,28,29).
What are the key properties of [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid?
[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid has a molecular weight of 430.53 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 23967358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).