N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline

C25H38N2O — CID 18998076

IUPACN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline
SMILESCCCCN(CCCC)c1ccc(C(OC)c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C25H38N2O/c1-7-9-17-27(18-10-8-2)23-15-16-24(20(3)19-23)25(28-6)21-11-13-22(14-12-21)26(4)5/h11-16,19,25H,7-10,17-18H2,1-6H3
InChIKeyVGVHQGKVIZPIFD-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.20
Rot. Bonds11

About N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline

N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline (PubChem CID 18998076) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline
PubChem CID18998076
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC NameN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline
SMILESCCCCN(CCCC)c1ccc(C(OC)c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C25H38N2O/c1-7-9-17-27(18-10-8-2)23-15-16-24(20(3)19-23)25(28-6)21-11-13-22(14-12-21)26(4)5/h11-16,19,25H,7-10,17-18H2,1-6H3
InChIKeyVGVHQGKVIZPIFD-UHFFFAOYSA-N
XLogP6.20
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline?
The IUPAC name of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline (CID 18998076) is N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline.
What is the SMILES notation for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline?
The canonical SMILES for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline is CCCCN(CCCC)c1ccc(C(OC)c2ccc(N(C)C)cc2)c(C)c1.
What is the InChIKey of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline?
The InChIKey is VGVHQGKVIZPIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-7-9-17-27(18-10-8-2)23-15-16-24(20(3)19-23)25(28-6)21-11-13-22(14-12-21)26(4)5/h11-16,19,25H,7-10,17-18H2,1-6H3.
What are the key properties of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline?
N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline has a molecular weight of 382.59 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline is sourced from PubChem (CID 18998076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).