N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine

C28H37N2O2P — CID 23993256

IUPACN-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine
SMILESCC1CCC(C(C)C)C(OP(=O)(Nc2cccc3ccccc23)c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C28H37N2O2P/c1-20(2)25-18-13-21(3)19-28(25)32-33(31,24-16-14-23(15-17-24)30(4)5)29-27-12-8-10-22-9-6-7-11-26(22)27/h6-12,14-17,20-21,25,28H,13,18-19H2,1-5H3,(H,29,31)
InChIKeyRSPFZCJUFQAEJG-UHFFFAOYSA-N
MW464.59 g/mol
LogP7.31
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine

N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine (PubChem CID 23993256) has the molecular formula C28H37N2O2P and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine
PubChem CID23993256
Molecular FormulaC28H37N2O2P
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC NameN-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine
SMILESCC1CCC(C(C)C)C(OP(=O)(Nc2cccc3ccccc23)c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C28H37N2O2P/c1-20(2)25-18-13-21(3)19-28(25)32-33(31,24-16-14-23(15-17-24)30(4)5)29-27-12-8-10-22-9-6-7-11-26(22)27/h6-12,14-17,20-21,25,28H,13,18-19H2,1-5H3,(H,29,31)
InChIKeyRSPFZCJUFQAEJG-UHFFFAOYSA-N
XLogP7.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline
CID 3770214
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline
CID 124775047
4-[[(S)-anilino(phenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 51457902
4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 51457939
4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 51457900
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxynaphthalene
CID 127258138
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11864676
4-ethoxy-N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11914102

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine (CID 23993256) is N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine is CC1CCC(C(C)C)C(OP(=O)(Nc2cccc3ccccc23)c2ccc(N(C)C)cc2)C1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine?
The InChIKey is RSPFZCJUFQAEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O2P/c1-20(2)25-18-13-21(3)19-28(25)32-33(31,24-16-14-23(15-17-24)30(4)5)29-27-12-8-10-22-9-6-7-11-26(22)27/h6-12,14-17,20-21,25,28H,13,18-19H2,1-5H3,(H,29,31).
What are the key properties of N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine?
N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine has a molecular weight of 464.59 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]naphthalen-1-amine is sourced from PubChem (CID 23993256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).