4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline

C18H32NO3P — CID 3081066

IUPAC4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline
SMILESCC(OP(=O)(OC(C)C(C)(C)C)c1ccc(N)cc1)C(C)(C)C
InChIInChI=1S/C18H32NO3P/c1-13(17(3,4)5)21-23(20,22-14(2)18(6,7)8)16-11-9-15(19)10-12-16/h9-14H,19H2,1-8H3
InChIKeyJYWMAJMLMKHXQU-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.99
Rot. Bonds5

About 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline

4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline (PubChem CID 3081066) has the molecular formula C18H32NO3P and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline.

Molecular Properties

Compound Name4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline
PubChem CID3081066
Molecular FormulaC18H32NO3P
Molecular Weight341.43 g/mol
Exact Mass341.21
IUPAC Name4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline
SMILESCC(OP(=O)(OC(C)C(C)(C)C)c1ccc(N)cc1)C(C)(C)C
InChIInChI=1S/C18H32NO3P/c1-13(17(3,4)5)21-23(20,22-14(2)18(6,7)8)16-11-9-15(19)10-12-16/h9-14H,19H2,1-8H3
InChIKeyJYWMAJMLMKHXQU-UHFFFAOYSA-N
XLogP4.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline?
The IUPAC name of 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline (CID 3081066) is 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline.
What is the SMILES notation for 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline?
The canonical SMILES for 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline is CC(OP(=O)(OC(C)C(C)(C)C)c1ccc(N)cc1)C(C)(C)C.
What is the InChIKey of 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline?
The InChIKey is JYWMAJMLMKHXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO3P/c1-13(17(3,4)5)21-23(20,22-14(2)18(6,7)8)16-11-9-15(19)10-12-16/h9-14H,19H2,1-8H3.
What are the key properties of 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline?
4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline has a molecular weight of 341.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3,3-dimethylbutan-2-yloxy)phosphoryl]aniline is sourced from PubChem (CID 3081066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).