3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine

C48H54N4 — CID 20761203

IUPAC3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine
SMILESCCN(CC)c1cccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cccc(N(CC)CC)c4)c(C)c3)cc2C)c1
InChIInChI=1S/C48H54N4/c1-9-49(10-2)43-15-13-17-45(33-43)51(41-25-19-35(5)20-26-41)47-29-23-39(31-37(47)7)40-24-30-48(38(8)32-40)52(42-27-21-36(6)22-28-42)46-18-14-16-44(34-46)50(11-3)12-4/h13-34H,9-12H2,1-8H3
InChIKeyKIRXUTBBISOECD-UHFFFAOYSA-N
MW686.99 g/mol
LogP13.22
Rot. Bonds13

About 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine

3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine (PubChem CID 20761203) has the molecular formula C48H54N4 and a molecular weight of 686.99 g/mol. Its IUPAC name is 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine
PubChem CID20761203
Molecular FormulaC48H54N4
Molecular Weight686.99 g/mol
Exact Mass686.43
IUPAC Name3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine
SMILESCCN(CC)c1cccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cccc(N(CC)CC)c4)c(C)c3)cc2C)c1
InChIInChI=1S/C48H54N4/c1-9-49(10-2)43-15-13-17-45(33-43)51(41-25-19-35(5)20-26-41)47-29-23-39(31-37(47)7)40-24-30-48(38(8)32-40)52(42-27-21-36(6)22-28-42)46-18-14-16-44(34-46)50(11-3)12-4/h13-34H,9-12H2,1-8H3
InChIKeyKIRXUTBBISOECD-UHFFFAOYSA-N
XLogP13.22
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N,N-diethyl-2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]aniline
CID 20761159
1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
CID 20761234
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
N,2-dimethyl-4-[3-methyl-4-(N-(4-methylphenyl)anilino)phenyl]-N-phenylaniline
CID 58038455
3-N-(2,4-dimethylphenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 54226446
2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
N-(3,4-dimethylphenyl)-N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-3,4-dimethylaniline
CID 18381200
4,6-dimethyl-1-N,1-N,3-N,3-N-tetrakis[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
CID 101478385
N-[4-[4-(N-(3,4-dimethylphenyl)-4-ethylanilino)-3-methylphenyl]-2-methylphenyl]-N-(4-ethylphenyl)-3,4-dimethylaniline
CID 20617990
N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 71277282
3-N-[4-[1-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)phenyl]cyclohexyl]phenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine
CID 20761197
N-[4-[4-(2,4-dimethyl-N-[3-[2-methyl-5-(4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]-2,4-dimethyl-N-phenylaniline
CID 146251465

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine (CID 20761203) is 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine is CCN(CC)c1cccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cccc(N(CC)CC)c4)c(C)c3)cc2C)c1.
What is the InChIKey of 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine?
The InChIKey is KIRXUTBBISOECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4/c1-9-49(10-2)43-15-13-17-45(33-43)51(41-25-19-35(5)20-26-41)47-29-23-39(31-37(47)7)40-24-30-48(38(8)32-40)52(42-27-21-36(6)22-28-42)46-18-14-16-44(34-46)50(11-3)12-4/h13-34H,9-12H2,1-8H3.
What are the key properties of 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine?
3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine has a molecular weight of 686.99 g/mol, XLogP of 13.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(N-[3-(diethylamino)phenyl]-4-methylanilino)-3-methylphenyl]-2-methylphenyl]-1-N,1-N-diethyl-3-N-(4-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 20761203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).