4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline

C33H36Cl3N3 — CID 139924679

IUPAC4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline
SMILESCC(C)(c1cc(C(C)(C)c2ccc(N)c(Cl)c2)cc(C(C)(C)c2ccc(N)c(Cl)c2)c1)c1ccc(N)c(Cl)c1
InChIInChI=1S/C33H36Cl3N3/c1-31(2,19-7-10-28(37)25(34)16-19)22-13-23(32(3,4)20-8-11-29(38)26(35)17-20)15-24(14-22)33(5,6)21-9-12-30(39)27(36)18-21/h7-18H,37-39H2,1-6H3
InChIKeyGURDZOAKKQETFE-UHFFFAOYSA-N
MW581.03 g/mol
LogP9.37
Rot. Bonds6

About 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline

4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline (PubChem CID 139924679) has the molecular formula C33H36Cl3N3 and a molecular weight of 581.03 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline.

Molecular Properties

Compound Name4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline
PubChem CID139924679
Molecular FormulaC33H36Cl3N3
Molecular Weight581.03 g/mol
Exact Mass579.20
IUPAC Name4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline
SMILESCC(C)(c1cc(C(C)(C)c2ccc(N)c(Cl)c2)cc(C(C)(C)c2ccc(N)c(Cl)c2)c1)c1ccc(N)c(Cl)c1
InChIInChI=1S/C33H36Cl3N3/c1-31(2,19-7-10-28(37)25(34)16-19)22-13-23(32(3,4)20-8-11-29(38)26(35)17-20)15-24(14-22)33(5,6)21-9-12-30(39)27(36)18-21/h7-18H,37-39H2,1-6H3
InChIKeyGURDZOAKKQETFE-UHFFFAOYSA-N
XLogP9.37
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline 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

3,3'-Dichloro-4,4'-Diaminodiphenylmethane
CID 7543
3,3'-Dichlorobenzidine
CID 7070
3,3'-Dichlorobenzidine dihydrochloride
CID 11933
4,4'-(9H-fluoren-9-ylidene)bis(2-chloroaniline)
CID 21872159
3,5-Dichlorobenzidine
CID 124990
3,3',5-Trichlorobenzidine
CID 124991
2-Chloro-4-tritylaniline
CID 3502862
2-Chloro-4-phenylaniline hydrochloride
CID 42935479
3-Chlorobenzidine
CID 44477
3,3'-Dichlorobenzidine hydrochloride
CID 18388537
4-[(4-Amino-3-chlorophenyl)-phenylmethyl]-2-chloroaniline
CID 5342372
[4-(4-Azaniumyl-3-chlorophenyl)-2-chlorophenyl]azanium dichloride
CID 139194911

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline?
The IUPAC name of 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline (CID 139924679) is 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline.
What is the SMILES notation for 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline?
The canonical SMILES for 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline is CC(C)(c1cc(C(C)(C)c2ccc(N)c(Cl)c2)cc(C(C)(C)c2ccc(N)c(Cl)c2)c1)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline?
The InChIKey is GURDZOAKKQETFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl3N3/c1-31(2,19-7-10-28(37)25(34)16-19)22-13-23(32(3,4)20-8-11-29(38)26(35)17-20)15-24(14-22)33(5,6)21-9-12-30(39)27(36)18-21/h7-18H,37-39H2,1-6H3.
What are the key properties of 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline?
4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline has a molecular weight of 581.03 g/mol, XLogP of 9.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis[2-(4-amino-3-chlorophenyl)propan-2-yl]phenyl]propan-2-yl]-2-chloroaniline is sourced from PubChem (CID 139924679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).