N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline

C33H52NO5P — CID 132525222

IUPACN-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline
SMILESCCCCC(CC)COc1ccc(NCc2ccc(OCP(=O)(C(C)(C)C)C(C)(C)C)cc2)cc1C1OCCO1
InChIInChI=1S/C33H52NO5P/c1-9-11-12-25(10-2)23-38-30-18-15-27(21-29(30)31-36-19-20-37-31)34-22-26-13-16-28(17-14-26)39-24-40(35,32(3,4)5)33(6,7)8/h13-18,21,25,31,34H,9-12,19-20,22-24H2,1-8H3
InChIKeyCKLSMDKIWGYSNQ-UHFFFAOYSA-N
MW573.76 g/mol
LogP9.24
Rot. Bonds14

About N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline

N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline (PubChem CID 132525222) has the molecular formula C33H52NO5P and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline.

Molecular Properties

Compound NameN-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline
PubChem CID132525222
Molecular FormulaC33H52NO5P
Molecular Weight573.76 g/mol
Exact Mass573.36
IUPAC NameN-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline
SMILESCCCCC(CC)COc1ccc(NCc2ccc(OCP(=O)(C(C)(C)C)C(C)(C)C)cc2)cc1C1OCCO1
InChIInChI=1S/C33H52NO5P/c1-9-11-12-25(10-2)23-38-30-18-15-27(21-29(30)31-36-19-20-37-31)34-22-26-13-16-28(17-14-26)39-24-40(35,32(3,4)5)33(6,7)8/h13-18,21,25,31,34H,9-12,19-20,22-24H2,1-8H3
InChIKeyCKLSMDKIWGYSNQ-UHFFFAOYSA-N
XLogP9.24
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol
CID 132519989
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane
CID 102485454
2-chloro-4-(chloromethyl)-1-(2-ethylhexoxy)benzene
CID 55224763
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
1-(2-ethylhexoxy)-4-(sulfinoamino)benzene
CID 57062457
2-[4-(2-ethylhexoxy)phenoxy]-N-(4-fluorophenyl)acetamide
CID 18823969
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
[4-(2-ethylhexoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 63484790
N-ethyl-5-[[3-(ethylcarbamoyl)-4-(2-ethylhexoxy)phenyl]carbamoylamino]-2-(2-ethylhexoxy)benzamide
CID 72701282
4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
CID 63535169

Frequently Asked Questions

What is the IUPAC name of N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline?
The IUPAC name of N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline (CID 132525222) is N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline.
What is the SMILES notation for N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline?
The canonical SMILES for N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline is CCCCC(CC)COc1ccc(NCc2ccc(OCP(=O)(C(C)(C)C)C(C)(C)C)cc2)cc1C1OCCO1.
What is the InChIKey of N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline?
The InChIKey is CKLSMDKIWGYSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52NO5P/c1-9-11-12-25(10-2)23-38-30-18-15-27(21-29(30)31-36-19-20-37-31)34-22-26-13-16-28(17-14-26)39-24-40(35,32(3,4)5)33(6,7)8/h13-18,21,25,31,34H,9-12,19-20,22-24H2,1-8H3.
What are the key properties of N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline?
N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline has a molecular weight of 573.76 g/mol, XLogP of 9.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline is sourced from PubChem (CID 132525222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).