2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid

C23H34NO4P — CID 51002113

IUPAC2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(CNCCP(=O)(O)O)ccc3c2)CC1
InChIInChI=1S/C23H34NO4P/c1-23(2,3)20-7-10-21(11-8-20)28-22-9-6-18-14-17(4-5-19(18)15-22)16-24-12-13-29(25,26)27/h4-6,9,14-15,20-21,24H,7-8,10-13,16H2,1-3H3,(H2,25,26,27)
InChIKeySZIIHVINOJAPFI-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.09
Rot. Bonds7

About 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid

2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid (PubChem CID 51002113) has the molecular formula C23H34NO4P and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
PubChem CID51002113
Molecular FormulaC23H34NO4P
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(CNCCP(=O)(O)O)ccc3c2)CC1
InChIInChI=1S/C23H34NO4P/c1-23(2,3)20-7-10-21(11-8-20)28-22-9-6-18-14-17(4-5-19(18)15-22)16-24-12-13-29(25,26)27/h4-6,9,14-15,20-21,24H,7-8,10-13,16H2,1-3H3,(H2,25,26,27)
InChIKeySZIIHVINOJAPFI-UHFFFAOYSA-N
XLogP5.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
CID 86668415
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile
CID 86668419
propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate
CID 130356385
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
CID 66926337
3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane
CID 158643933
2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
CID 159584625
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;ethyl 3-amino-2,2-dimethylpropanoate;ethyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2,2-dimethylpropanoate
CID 158248181
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine
CID 88973752
3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde
CID 158936073
bromo(trimethyl)silane;1-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-(2-diethoxyphosphorylethylamino)ethanone;2-[[2-[5-(4-tert-butylcyclohexyl)oxy-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]ethylphosphonic acid
CID 161223304
3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
CID 70496663

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid?
The IUPAC name of 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid (CID 51002113) is 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid?
The canonical SMILES for 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid is CC(C)(C)C1CCC(Oc2ccc3cc(CNCCP(=O)(O)O)ccc3c2)CC1.
What is the InChIKey of 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid?
The InChIKey is SZIIHVINOJAPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO4P/c1-23(2,3)20-7-10-21(11-8-20)28-22-9-6-18-14-17(4-5-19(18)15-22)16-24-12-13-29(25,26)27/h4-6,9,14-15,20-21,24H,7-8,10-13,16H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid?
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid has a molecular weight of 419.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid is sourced from PubChem (CID 51002113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).