cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid

C21H36NO5P — CID 67741861

IUPACcyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid
SMILESCOc1cc(C(C)NCCCP(=O)(O)CC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H36NO5P/c1-16(18-13-19(25-2)21(27-4)20(14-18)26-3)22-11-8-12-28(23,24)15-17-9-6-5-7-10-17/h13-14,16-17,22H,5-12,15H2,1-4H3,(H,23,24)
InChIKeyLVTRSRKQZWUSII-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.60
Rot. Bonds11

About cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid

cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid (PubChem CID 67741861) has the molecular formula C21H36NO5P and a molecular weight of 413.50 g/mol. Its IUPAC name is cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid.

Molecular Properties

Compound Namecyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid
PubChem CID67741861
Molecular FormulaC21H36NO5P
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC Namecyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid
SMILESCOc1cc(C(C)NCCCP(=O)(O)CC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H36NO5P/c1-16(18-13-19(25-2)21(27-4)20(14-18)26-3)22-11-8-12-28(23,24)15-17-9-6-5-7-10-17/h13-14,16-17,22H,5-12,15H2,1-4H3,(H,23,24)
InChIKeyLVTRSRKQZWUSII-UHFFFAOYSA-N
XLogP4.60
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine
CID 43363394
4-[1-(2-cyclohexylethylamino)ethyl]-2-methoxyphenol
CID 60919457
1-cyclopropyl-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]ethanol
CID 63295210
5-[(2S)-1-cyclohexylpropan-2-yl]-1,2,3-trimethoxybenzene
CID 139373079
cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 67682362
cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 67741808
2-(cyclopropylmethylamino)-2-(3,4,5-trimethoxyphenyl)ethanol
CID 61054231
5-[1-(3-cyclopentylpropylamino)ethyl]benzene-1,3-diol
CID 106008779
2-methyl-1-[1-(3,4,5-trimethoxyphenyl)ethylamino]propan-2-ol
CID 63239416
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
2-methyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]cyclopentan-1-amine
CID 63278271
cyclohexylmethyl-[3-(triphosphanylamino)propyl]phosphinic acid
CID 143150536

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid?
The IUPAC name of cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid (CID 67741861) is cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid.
What is the SMILES notation for cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid?
The canonical SMILES for cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid is COc1cc(C(C)NCCCP(=O)(O)CC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid?
The InChIKey is LVTRSRKQZWUSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO5P/c1-16(18-13-19(25-2)21(27-4)20(14-18)26-3)22-11-8-12-28(23,24)15-17-9-6-5-7-10-17/h13-14,16-17,22H,5-12,15H2,1-4H3,(H,23,24).
What are the key properties of cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid?
cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid has a molecular weight of 413.50 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propyl]phosphinic acid is sourced from PubChem (CID 67741861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).