3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline

C29H38N2 — CID 66629431

IUPAC3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline
SMILESCCN(CC)c1ccc(C)c(C(c2ccccc2)c2cc(N(CC)CC)ccc2C)c1
InChIInChI=1S/C29H38N2/c1-7-30(8-2)25-18-16-22(5)27(20-25)29(24-14-12-11-13-15-24)28-21-26(19-17-23(28)6)31(9-3)10-4/h11-21,29H,7-10H2,1-6H3
InChIKeyIAJMNHQTMSFIFL-UHFFFAOYSA-N
MW414.64 g/mol
LogP7.18
Rot. Bonds9

About 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline

3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline (PubChem CID 66629431) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline.

Molecular Properties

Compound Name3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline
PubChem CID66629431
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC Name3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline
SMILESCCN(CC)c1ccc(C)c(C(c2ccccc2)c2cc(N(CC)CC)ccc2C)c1
InChIInChI=1S/C29H38N2/c1-7-30(8-2)25-18-16-22(5)27(20-25)29(24-14-12-11-13-15-24)28-21-26(19-17-23(28)6)31(9-3)10-4/h11-21,29H,7-10H2,1-6H3
InChIKeyIAJMNHQTMSFIFL-UHFFFAOYSA-N
XLogP7.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline?
The IUPAC name of 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline (CID 66629431) is 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline.
What is the SMILES notation for 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline?
The canonical SMILES for 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline is CCN(CC)c1ccc(C)c(C(c2ccccc2)c2cc(N(CC)CC)ccc2C)c1.
What is the InChIKey of 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline?
The InChIKey is IAJMNHQTMSFIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2/c1-7-30(8-2)25-18-16-22(5)27(20-25)29(24-14-12-11-13-15-24)28-21-26(19-17-23(28)6)31(9-3)10-4/h11-21,29H,7-10H2,1-6H3.
What are the key properties of 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline?
3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline has a molecular weight of 414.64 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline is sourced from PubChem (CID 66629431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).