4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline

C26H36Cl2N2O — CID 23568989

IUPAC4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCCC(Cc2ccc(Cl)c(Cl)c2)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C26H36Cl2N2O/c1-26(2)17-22(12-14-31-26)21(15-20-7-10-24(27)25(28)16-20)11-13-29-18-19-5-8-23(9-6-19)30(3)4/h5-10,16,21-22,29H,11-15,17-18H2,1-4H3
InChIKeySRNITTPVCFSAPL-UHFFFAOYSA-N
MW463.49 g/mol
LogP6.60
Rot. Bonds9

About 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline

4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 23568989) has the molecular formula C26H36Cl2N2O and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
PubChem CID23568989
Molecular FormulaC26H36Cl2N2O
Molecular Weight463.49 g/mol
Exact Mass462.22
IUPAC Name4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCCC(Cc2ccc(Cl)c(Cl)c2)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C26H36Cl2N2O/c1-26(2)17-22(12-14-31-26)21(15-20-7-10-24(27)25(28)16-20)11-13-29-18-19-5-8-23(9-6-19)30(3)4/h5-10,16,21-22,29H,11-15,17-18H2,1-4H3
InChIKeySRNITTPVCFSAPL-UHFFFAOYSA-N
XLogP6.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline (CID 23568989) is 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNCCC(Cc2ccc(Cl)c(Cl)c2)C2CCOC(C)(C)C2)cc1.
What is the InChIKey of 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is SRNITTPVCFSAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N2O/c1-26(2)17-22(12-14-31-26)21(15-20-7-10-24(27)25(28)16-20)11-13-29-18-19-5-8-23(9-6-19)30(3)4/h5-10,16,21-22,29H,11-15,17-18H2,1-4H3.
What are the key properties of 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline?
4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 463.49 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 23568989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).