2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline

C37H48N4O — CID 139607706

IUPAC2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline
SMILESCCc1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(NCCOc2cccc(N(CC)CC)c2)c1
InChIInChI=1S/C37H48N4O/c1-8-28-14-23-35(36(26-28)38-24-25-42-34-13-11-12-33(27-34)41(9-2)10-3)37(29-15-19-31(20-16-29)39(4)5)30-17-21-32(22-18-30)40(6)7/h11-23,26-27,37-38H,8-10,24-25H2,1-7H3
InChIKeyJPTDJKPBXIAGTB-UHFFFAOYSA-N
MW564.82 g/mol
LogP7.90
Rot. Bonds14

About 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline

2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline (PubChem CID 139607706) has the molecular formula C37H48N4O and a molecular weight of 564.82 g/mol. Its IUPAC name is 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline.

Molecular Properties

Compound Name2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline
PubChem CID139607706
Molecular FormulaC37H48N4O
Molecular Weight564.82 g/mol
Exact Mass564.38
IUPAC Name2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline
SMILESCCc1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(NCCOc2cccc(N(CC)CC)c2)c1
InChIInChI=1S/C37H48N4O/c1-8-28-14-23-35(36(26-28)38-24-25-42-34-13-11-12-33(27-34)41(9-2)10-3)37(29-15-19-31(20-16-29)39(4)5)30-17-21-32(22-18-30)40(6)7/h11-23,26-27,37-38H,8-10,24-25H2,1-7H3
InChIKeyJPTDJKPBXIAGTB-UHFFFAOYSA-N
XLogP7.90
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-[3-(methylamino)propoxy]aniline
CID 62584152
N-[2-[3-(dimethylamino)phenoxy]ethyl]-2-methylaniline
CID 62584415
N,N-diethyl-3-[2-(3-methylbutylamino)ethoxy]aniline
CID 62582853
3-[2-(dimethylamino)ethoxy]-N,N-diethylaniline
CID 141318125
N,N-diethyl-3-[3-(2-methoxyethylamino)propoxy]aniline
CID 62582854
N,N-diethyl-3-[2-(pentylamino)ethoxy]aniline
CID 63515922
N,N-diethyl-3-[2-(2-methylsulfonylethylamino)ethoxy]aniline
CID 62583401
3-N,3-N-dimethyl-1-N-(2-phenoxyethyl)benzene-1,3-diamine
CID 115377712
[2-[bis[4-(dimethylamino)phenyl]methyl]-5-(diethylamino)phenyl] N-methylcarbamate
CID 54257011
1-[3-(diethylamino)phenoxy]propan-2-ol
CID 22760892
4-[bis[4-(diethylamino)phenyl]methyl]-3-methoxy-N,N-dimethylaniline
CID 139618070
3-[2-(diethylamino)ethoxy]-N,N-dimethylaniline
CID 58006190

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline?
The IUPAC name of 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline (CID 139607706) is 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline.
What is the SMILES notation for 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline?
The canonical SMILES for 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline is CCc1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(NCCOc2cccc(N(CC)CC)c2)c1.
What is the InChIKey of 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline?
The InChIKey is JPTDJKPBXIAGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O/c1-8-28-14-23-35(36(26-28)38-24-25-42-34-13-11-12-33(27-34)41(9-2)10-3)37(29-15-19-31(20-16-29)39(4)5)30-17-21-32(22-18-30)40(6)7/h11-23,26-27,37-38H,8-10,24-25H2,1-7H3.
What are the key properties of 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline?
2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline has a molecular weight of 564.82 g/mol, XLogP of 7.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline is sourced from PubChem (CID 139607706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).