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

C36H46N4O — CID 139607710

IUPAC2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline
SMILESCCN(CC)c1cccc(OCCNc2cc(C)ccc2C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C36H46N4O/c1-8-40(9-2)32-11-10-12-33(26-32)41-24-23-37-35-25-27(3)13-22-34(35)36(28-14-18-30(19-15-28)38(4)5)29-16-20-31(21-17-29)39(6)7/h10-22,25-26,36-37H,8-9,23-24H2,1-7H3
InChIKeyJZDOFQASRQZBFU-UHFFFAOYSA-N
MW550.79 g/mol
LogP7.64
Rot. Bonds13

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

2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline (PubChem CID 139607710) has the molecular formula C36H46N4O and a molecular weight of 550.79 g/mol. Its IUPAC name is 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline.

Molecular Properties

Compound Name2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline
PubChem CID139607710
Molecular FormulaC36H46N4O
Molecular Weight550.79 g/mol
Exact Mass550.37
IUPAC Name2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline
SMILESCCN(CC)c1cccc(OCCNc2cc(C)ccc2C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C36H46N4O/c1-8-40(9-2)32-11-10-12-33(26-32)41-24-23-37-35-25-27(3)13-22-34(35)36(28-14-18-30(19-15-28)38(4)5)29-16-20-31(21-17-29)39(6)7/h10-22,25-26,36-37H,8-9,23-24H2,1-7H3
InChIKeyJZDOFQASRQZBFU-UHFFFAOYSA-N
XLogP7.64
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 57.64
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

2-[(2S)-2-benzyl-4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
CID 45488911
N'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 11204682
N-phenyl-3-[3-[(4-phenylphenyl)methylamino]propoxy]aniline
CID 156010560
Anti-melanoma agent 1
CID 156021169
3-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
CID 162671747
3-[[2-[(2-Hydroxyethylamino)methyl]-5-[methyl-[(2-methyl-3-phenylphenyl)methyl]amino]phenoxy]methyl]benzonitrile
CID 162652954
N-benzyl-6-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]hexan-1-amine
CID 168280185
2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline
CID 171395482
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-phenoxyaniline
CID 172442912
{2-[3-Fluoro-4-(2-piperidin-1-ylethoxy)phenyl]ethyl}[5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl]amine
CID 57933805
[3-Fluoro-4-(2-piperidin-1-ylethoxy)benzyl][5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl]amine
CID 57934196
[3-Fluoro-4-(2-piperidin-1-ylethoxy)benzyl][5-methoxy-2-(6-methoxynaphthalen-2-yl)phenyl]amine
CID 57934390

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline?
The IUPAC name of 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline (CID 139607710) is 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline.
What is the SMILES notation for 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline?
The canonical SMILES for 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline is CCN(CC)c1cccc(OCCNc2cc(C)ccc2C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline?
The InChIKey is JZDOFQASRQZBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O/c1-8-40(9-2)32-11-10-12-33(26-32)41-24-23-37-35-25-27(3)13-22-34(35)36(28-14-18-30(19-15-28)38(4)5)29-16-20-31(21-17-29)39(6)7/h10-22,25-26,36-37H,8-9,23-24H2,1-7H3.
What are the key properties of 2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline?
2-[bis[4-(dimethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-methylaniline has a molecular weight of 550.79 g/mol, XLogP of 7.64, 13 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-methylaniline is sourced from PubChem (CID 139607710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).