4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline

C33H48AsN3 — CID 91746010

IUPAC4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc([As](c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)c(C)c1
InChIInChI=1S/C33H48AsN3/c1-10-35(11-2)28-16-19-31(25(7)22-28)34(32-20-17-29(23-26(32)8)36(12-3)13-4)33-21-18-30(24-27(33)9)37(14-5)15-6/h16-24H,10-15H2,1-9H3
InChIKeyDMFGVTZEHIUCTH-UHFFFAOYSA-N
MW561.69 g/mol
LogP5.67
Rot. Bonds12

About 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline

4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline (PubChem CID 91746010) has the molecular formula C33H48AsN3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline
PubChem CID91746010
Molecular FormulaC33H48AsN3
Molecular Weight561.69 g/mol
Exact Mass561.31
IUPAC Name4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc([As](c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)c(C)c1
InChIInChI=1S/C33H48AsN3/c1-10-35(11-2)28-16-19-31(25(7)22-28)34(32-20-17-29(23-26(32)8)36(12-3)13-4)33-21-18-30(24-27(33)9)37(14-5)15-6/h16-24H,10-15H2,1-9H3
InChIKeyDMFGVTZEHIUCTH-UHFFFAOYSA-N
XLogP5.67
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 86063425
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
4-bis[4-(diethylamino)phenyl]arsanyl-N,N-diethylaniline
CID 21439568
1-N,1-N-diethyl-3-N,4-dimethylbenzene-1,3-diamine
CID 142930893
4-(diethylamino)-2,6-dimethylphenol
CID 15751872
4-N,4-N-diethyl-2,6-dimethylbenzene-1,4-diamine
CID 14746073
2,5-bis[[4-(diethylamino)-2-methylphenyl]methylidene]cyclopentan-1-one
CID 54081484
2-[4-(diethylamino)-2-methylanilino]ethanol
CID 67897103
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
N,N-diethyl-4-fluoroaniline
CID 592416

Frequently Asked Questions

What is the IUPAC name of 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline?
The IUPAC name of 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline (CID 91746010) is 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc([As](c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)c(C)c1.
What is the InChIKey of 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline?
The InChIKey is DMFGVTZEHIUCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48AsN3/c1-10-35(11-2)28-16-19-31(25(7)22-28)34(32-20-17-29(23-26(32)8)36(12-3)13-4)33-21-18-30(24-27(33)9)37(14-5)15-6/h16-24H,10-15H2,1-9H3.
What are the key properties of 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline?
4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline has a molecular weight of 561.69 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 91746010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).