1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine

C32H38N4O2 — CID 126713469

IUPAC1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine
SMILESCC(COCCNc1ccc(Nc2ccccc2)cc1)COCCNc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C32H38N4O2/c1-26(24-37-22-20-33-27-12-16-31(17-13-27)35-29-8-4-2-5-9-29)25-38-23-21-34-28-14-18-32(19-15-28)36-30-10-6-3-7-11-30/h2-19,26,33-36H,20-25H2,1H3
InChIKeyLUANSOJQERPGKQ-UHFFFAOYSA-N
MW510.68 g/mol
LogP7.37
Rot. Bonds16

About 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine

1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 126713469) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine
PubChem CID126713469
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC Name1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine
SMILESCC(COCCNc1ccc(Nc2ccccc2)cc1)COCCNc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C32H38N4O2/c1-26(24-37-22-20-33-27-12-16-31(17-13-27)35-29-8-4-2-5-9-29)25-38-23-21-34-28-14-18-32(19-15-28)36-30-10-6-3-7-11-30/h2-19,26,33-36H,20-25H2,1H3
InChIKeyLUANSOJQERPGKQ-UHFFFAOYSA-N
XLogP7.37
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,2-difluoroethoxy)ethyl]aniline
CID 82010381
4-chloro-N-[2-(2-methylpentoxy)ethyl]aniline
CID 103285783
N-[2-(2-ethoxyethoxy)ethyl]aniline
CID 23009140
N-[2-(2-butoxyethoxy)ethyl]aniline
CID 55093379
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
1-[4-(2-phenylmethoxyethylamino)phenyl]ethanol
CID 54054142
2-anilinoethyl 2-methylpropanoate
CID 20975992
2-anilino-N-[2-(2-methylpropoxy)ethyl]acetamide
CID 115738429
N-[2-(2,2-difluoroethoxy)ethyl]-4-fluoroaniline
CID 82010260
2-(2-anilinoethoxy)ethyl acetate
CID 102065081
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine
CID 106751223

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine (CID 126713469) is 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine is CC(COCCNc1ccc(Nc2ccccc2)cc1)COCCNc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is LUANSOJQERPGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-26(24-37-22-20-33-27-12-16-31(17-13-27)35-29-8-4-2-5-9-29)25-38-23-21-34-28-14-18-32(19-15-28)36-30-10-6-3-7-11-30/h2-19,26,33-36H,20-25H2,1H3.
What are the key properties of 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine?
1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 510.68 g/mol, XLogP of 7.37, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[3-[2-(4-anilinoanilino)ethoxy]-2-methylpropoxy]ethyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 126713469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).