3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline

C26H49NP2 — CID 102285128

IUPAC3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline
SMILESCN(C)c1cc(CP(C(C)(C)C)C(C)(C)C)cc(CP(C(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C26H49NP2/c1-23(2,3)28(24(4,5)6)18-20-15-21(17-22(16-20)27(13)14)19-29(25(7,8)9)26(10,11)12/h15-17H,18-19H2,1-14H3
InChIKeyBTIQEOYOOWKEKB-UHFFFAOYSA-N
MW437.63 g/mol
LogP8.91
Rot. Bonds5

About 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline

3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline (PubChem CID 102285128) has the molecular formula C26H49NP2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline
PubChem CID102285128
Molecular FormulaC26H49NP2
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Name3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline
SMILESCN(C)c1cc(CP(C(C)(C)C)C(C)(C)C)cc(CP(C(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C26H49NP2/c1-23(2,3)28(24(4,5)6)18-20-15-21(17-22(16-20)27(13)14)19-29(25(7,8)9)26(10,11)12/h15-17H,18-19H2,1-14H3
InChIKeyBTIQEOYOOWKEKB-UHFFFAOYSA-N
XLogP8.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline?
The IUPAC name of 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline (CID 102285128) is 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline.
What is the SMILES notation for 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline?
The canonical SMILES for 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline is CN(C)c1cc(CP(C(C)(C)C)C(C)(C)C)cc(CP(C(C)(C)C)C(C)(C)C)c1.
What is the InChIKey of 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline?
The InChIKey is BTIQEOYOOWKEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NP2/c1-23(2,3)28(24(4,5)6)18-20-15-21(17-22(16-20)27(13)14)19-29(25(7,8)9)26(10,11)12/h15-17H,18-19H2,1-14H3.
What are the key properties of 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline?
3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline has a molecular weight of 437.63 g/mol, XLogP of 8.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline is sourced from PubChem (CID 102285128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).