4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline

C29H37ClN2 — CID 23093592

IUPAC4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1
InChIInChI=1S/C29H37ClN2/c1-7-31(8-2)25-15-17-27(21(5)19-25)29(23-11-13-24(30)14-12-23)28-18-16-26(20-22(28)6)32(9-3)10-4/h11-20,29H,7-10H2,1-6H3
InChIKeyFOARLRRBLVHQOU-UHFFFAOYSA-N
MW449.08 g/mol
LogP7.83
Rot. Bonds9

About 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline

4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline (PubChem CID 23093592) has the molecular formula C29H37ClN2 and a molecular weight of 449.08 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline
PubChem CID23093592
Molecular FormulaC29H37ClN2
Molecular Weight449.08 g/mol
Exact Mass448.26
IUPAC Name4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1
InChIInChI=1S/C29H37ClN2/c1-7-31(8-2)25-15-17-27(21(5)19-25)29(23-11-13-24(30)14-12-23)28-18-16-26(20-22(28)6)32(9-3)10-4/h11-20,29H,7-10H2,1-6H3
InChIKeyFOARLRRBLVHQOU-UHFFFAOYSA-N
XLogP7.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.08
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline?
The IUPAC name of 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline (CID 23093592) is 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc(C(c2ccc(Cl)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1.
What is the InChIKey of 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline?
The InChIKey is FOARLRRBLVHQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2/c1-7-31(8-2)25-15-17-27(21(5)19-25)29(23-11-13-24(30)14-12-23)28-18-16-26(20-22(28)6)32(9-3)10-4/h11-20,29H,7-10H2,1-6H3.
What are the key properties of 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline?
4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline has a molecular weight of 449.08 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 23093592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).