N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline

C39H52N4 — CID 59357333

IUPACN-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline
SMILESCCNc1ccc(C(c2ccc(N(CC)CC)cc2)(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C39H52N4/c1-8-40-35-23-15-31(16-24-35)39(32-17-25-36(26-18-32)41(9-2)10-3,33-19-27-37(28-20-33)42(11-4)12-5)34-21-29-38(30-22-34)43(13-6)14-7/h15-30,40H,8-14H2,1-7H3
InChIKeyCGVUMJXVTFOYSO-UHFFFAOYSA-N
MW576.87 g/mol
LogP9.04
Rot. Bonds15

About N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline

N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline (PubChem CID 59357333) has the molecular formula C39H52N4 and a molecular weight of 576.87 g/mol. Its IUPAC name is N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline
PubChem CID59357333
Molecular FormulaC39H52N4
Molecular Weight576.87 g/mol
Exact Mass576.42
IUPAC NameN-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline
SMILESCCNc1ccc(C(c2ccc(N(CC)CC)cc2)(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C39H52N4/c1-8-40-35-23-15-31(16-24-35)39(32-17-25-36(26-18-32)41(9-2)10-3,33-19-27-37(28-20-33)42(11-4)12-5)34-21-29-38(30-22-34)43(13-6)14-7/h15-30,40H,8-14H2,1-7H3
InChIKeyCGVUMJXVTFOYSO-UHFFFAOYSA-N
XLogP9.04
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-tert-butyl-N,N-diethylaniline
CID 10632068
4-[bis[4-(diethylamino)phenyl]-phenylmethyl]-N,N-diethylaniline
CID 59366408
1-N-(2,2-dimethylpropyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796313
N-(4-tert-butylphenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108954726
1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796289
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
2-[4-(diethylamino)anilino]acetonitrile
CID 63180222
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996
3-[4-(diethylamino)anilino]-2,2-dimethylpropan-1-ol
CID 81414604
4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 115513702
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
(2R)-2-[4-(diethylamino)phenyl]pentan-2-ol
CID 97294292

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline?
The IUPAC name of N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline (CID 59357333) is N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline.
What is the SMILES notation for N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline?
The canonical SMILES for N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline is CCNc1ccc(C(c2ccc(N(CC)CC)cc2)(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline?
The InChIKey is CGVUMJXVTFOYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4/c1-8-40-35-23-15-31(16-24-35)39(32-17-25-36(26-18-32)41(9-2)10-3,33-19-27-37(28-20-33)42(11-4)12-5)34-21-29-38(30-22-34)43(13-6)14-7/h15-30,40H,8-14H2,1-7H3.
What are the key properties of N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline?
N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline has a molecular weight of 576.87 g/mol, XLogP of 9.04, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline is sourced from PubChem (CID 59357333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).