3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline

C26H36NO3P — CID 66662579

IUPAC3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline
SMILESCOc1cccc(N(C)C)c1-c1ccccc1P1C(C)(C)CC2(CC1(C)C)OCCO2
InChIInChI=1S/C26H36NO3P/c1-24(2)17-26(29-15-16-30-26)18-25(3,4)31(24)22-14-9-8-11-19(22)23-20(27(5)6)12-10-13-21(23)28-7/h8-14H,15-18H2,1-7H3
InChIKeyNUMAPPGUFQDLCO-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.63
Rot. Bonds4

About 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline

3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline (PubChem CID 66662579) has the molecular formula C26H36NO3P and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline.

Molecular Properties

Compound Name3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline
PubChem CID66662579
Molecular FormulaC26H36NO3P
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline
SMILESCOc1cccc(N(C)C)c1-c1ccccc1P1C(C)(C)CC2(CC1(C)C)OCCO2
InChIInChI=1S/C26H36NO3P/c1-24(2)17-26(29-15-16-30-26)18-25(3,4)31(24)22-14-9-8-11-19(22)23-20(27(5)6)12-10-13-21(23)28-7/h8-14H,15-18H2,1-7H3
InChIKeyNUMAPPGUFQDLCO-UHFFFAOYSA-N
XLogP5.63
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline?
The IUPAC name of 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline (CID 66662579) is 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline.
What is the SMILES notation for 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline?
The canonical SMILES for 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline is COc1cccc(N(C)C)c1-c1ccccc1P1C(C)(C)CC2(CC1(C)C)OCCO2.
What is the InChIKey of 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline?
The InChIKey is NUMAPPGUFQDLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36NO3P/c1-24(2)17-26(29-15-16-30-26)18-25(3,4)31(24)22-14-9-8-11-19(22)23-20(27(5)6)12-10-13-21(23)28-7/h8-14H,15-18H2,1-7H3.
What are the key properties of 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline?
3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline has a molecular weight of 441.55 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-dimethyl-2-[2-(7,7,9,9-tetramethyl-1,4-dioxa-8-phosphaspiro[4.5]decan-8-yl)phenyl]aniline is sourced from PubChem (CID 66662579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).