N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine

C27H42NO4P — CID 86668415

IUPACN-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
SMILESCCOP(=O)(CCNCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1)OCC
InChIInChI=1S/C27H42NO4P/c1-6-30-33(29,31-7-2)17-16-28-20-21-8-9-23-19-26(13-10-22(23)18-21)32-25-14-11-24(12-15-25)27(3,4)5/h8-10,13,18-19,24-25,28H,6-7,11-12,14-17,20H2,1-5H3
InChIKeyZWDVZSKLETZMRQ-UHFFFAOYSA-N
MW475.61 g/mol
LogP7.18
Rot. Bonds11

About N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine

N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine (PubChem CID 86668415) has the molecular formula C27H42NO4P and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine.

Molecular Properties

Compound NameN-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
PubChem CID86668415
Molecular FormulaC27H42NO4P
Molecular Weight475.61 g/mol
Exact Mass475.29
IUPAC NameN-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
SMILESCCOP(=O)(CCNCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1)OCC
InChIInChI=1S/C27H42NO4P/c1-6-30-33(29,31-7-2)17-16-28-20-21-8-9-23-19-26(13-10-22(23)18-21)32-25-14-11-24(12-15-25)27(3,4)5/h8-10,13,18-19,24-25,28H,6-7,11-12,14-17,20H2,1-5H3
InChIKeyZWDVZSKLETZMRQ-UHFFFAOYSA-N
XLogP7.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 57.18
H-Bond Donors ≤ 51
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

2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
CID 51002113
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
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
3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane
CID 158643933
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
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
CID 159584625
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
ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate
CID 90051405

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine?
The IUPAC name of N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine (CID 86668415) is N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine.
What is the SMILES notation for N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine?
The canonical SMILES for N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine is CCOP(=O)(CCNCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1)OCC.
What is the InChIKey of N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine?
The InChIKey is ZWDVZSKLETZMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO4P/c1-6-30-33(29,31-7-2)17-16-28-20-21-8-9-23-19-26(13-10-22(23)18-21)32-25-14-11-24(12-15-25)27(3,4)5/h8-10,13,18-19,24-25,28H,6-7,11-12,14-17,20H2,1-5H3.
What are the key properties of N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine?
N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine has a molecular weight of 475.61 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine is sourced from PubChem (CID 86668415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).