4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline

C28H38N3O2P — CID 4316225

IUPAC4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline
SMILESCC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C28H38N3O2P/c1-22(2)20-21-33-34(32,27-18-16-26(17-19-27)31(5)6)28(29-24-10-8-7-9-11-24)23-12-14-25(15-13-23)30(3)4/h7-19,22,28-29H,20-21H2,1-6H3
InChIKeyWBYHHIXWVPLYJG-UHFFFAOYSA-N
MW479.61 g/mol
LogP6.60
Rot. Bonds11

About 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline

4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline (PubChem CID 4316225) has the molecular formula C28H38N3O2P and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline
PubChem CID4316225
Molecular FormulaC28H38N3O2P
Molecular Weight479.61 g/mol
Exact Mass479.27
IUPAC Name4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline
SMILESCC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C28H38N3O2P/c1-22(2)20-21-33-34(32,27-18-16-26(17-19-27)31(5)6)28(29-24-10-8-7-9-11-24)23-12-14-25(15-13-23)30(3)4/h7-19,22,28-29H,20-21H2,1-6H3
InChIKeyWBYHHIXWVPLYJG-UHFFFAOYSA-N
XLogP6.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline (CID 4316225) is 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline is CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline?
The InChIKey is WBYHHIXWVPLYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N3O2P/c1-22(2)20-21-33-34(32,27-18-16-26(17-19-27)31(5)6)28(29-24-10-8-7-9-11-24)23-12-14-25(15-13-23)30(3)4/h7-19,22,28-29H,20-21H2,1-6H3.
What are the key properties of 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline?
4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline has a molecular weight of 479.61 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[anilino-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 4316225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).