4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline

C27H35N3O — CID 139644957

IUPAC4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(C(Nc2ccccc2C)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C27H35N3O/c1-7-30(8-2)23-17-18-24(26(19-23)31-6)27(28-25-12-10-9-11-20(25)3)21-13-15-22(16-14-21)29(4)5/h9-19,27-28H,7-8H2,1-6H3
InChIKeyYGHIYLFWLZIMFW-UHFFFAOYSA-N
MW417.60 g/mol
LogP6.12
Rot. Bonds9

About 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline

4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline (PubChem CID 139644957) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline
PubChem CID139644957
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(C(Nc2ccccc2C)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C27H35N3O/c1-7-30(8-2)23-17-18-24(26(19-23)31-6)27(28-25-12-10-9-11-20(25)3)21-13-15-22(16-14-21)29(4)5/h9-19,27-28H,7-8H2,1-6H3
InChIKeyYGHIYLFWLZIMFW-UHFFFAOYSA-N
XLogP6.12
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(dimethylamino)phenyl]-phenylmethoxymethyl]-N,N-diethyl-3-methoxyaniline
CID 18998086
4-[bis[4-(diethylamino)phenyl]methyl]-3-methoxy-N,N-dimethylaniline
CID 139618070
4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998141
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-methylaniline
CID 43766137
N,N-diethyl-3,4-dimethoxyaniline
CID 82538204
[2-[bis[4-(dimethylamino)phenyl]methyl]-5-(diethylamino)phenyl] N-methylcarbamate
CID 54257011
4-[carbazol-9-yl-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998133
4-[(2-chloroanilino)-[4-(dimethylamino)-2-methylphenyl]methyl]-N,N,3-trimethylaniline
CID 18998034
N,N-dimethyl-4-[methylamino-(2-methylphenyl)methyl]aniline
CID 105094823
[4-(diethylamino)-2-methoxyanilino]methanesulfonic acid
CID 23471226
4-[[4-(diethylamino)-2-methylphenyl]-(4-phenylphenyl)methyl]-N,N-diethyl-3-methylaniline
CID 70996934
3-[ethylamino-(2-methoxyphenyl)methyl]-N,N-dimethylaniline
CID 105093677

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline (CID 139644957) is 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline is CCN(CC)c1ccc(C(Nc2ccccc2C)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline?
The InChIKey is YGHIYLFWLZIMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-7-30(8-2)23-17-18-24(26(19-23)31-6)27(28-25-12-10-9-11-20(25)3)21-13-15-22(16-14-21)29(4)5/h9-19,27-28H,7-8H2,1-6H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline?
4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline has a molecular weight of 417.60 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-(2-methylanilino)methyl]-N,N-diethyl-3-methoxyaniline is sourced from PubChem (CID 139644957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).