5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol

C30H45N7O — CID 91460158

IUPAC5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol
SMILESCCN(CC)CCNc1ccc(Nc2cc(Nc3ccc(NCCN(CC)CC)cc3)c(O)cc2N)cc1
InChIInChI=1S/C30H45N7O/c1-5-36(6-2)19-17-32-23-9-13-25(14-10-23)34-28-22-29(30(38)21-27(28)31)35-26-15-11-24(12-16-26)33-18-20-37(7-3)8-4/h9-16,21-22,32-35,38H,5-8,17-20,31H2,1-4H3
InChIKeyPKCIQEKZCGDETG-UHFFFAOYSA-N
MW519.74 g/mol
LogP5.97
Rot. Bonds16

About 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol

5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol (PubChem CID 91460158) has the molecular formula C30H45N7O and a molecular weight of 519.74 g/mol. Its IUPAC name is 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol.

Molecular Properties

Compound Name5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol
PubChem CID91460158
Molecular FormulaC30H45N7O
Molecular Weight519.74 g/mol
Exact Mass519.37
IUPAC Name5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol
SMILESCCN(CC)CCNc1ccc(Nc2cc(Nc3ccc(NCCN(CC)CC)cc3)c(O)cc2N)cc1
InChIInChI=1S/C30H45N7O/c1-5-36(6-2)19-17-32-23-9-13-25(14-10-23)34-28-22-29(30(38)21-27(28)31)35-26-15-11-24(12-16-26)33-18-20-37(7-3)8-4/h9-16,21-22,32-35,38H,5-8,17-20,31H2,1-4H3
InChIKeyPKCIQEKZCGDETG-UHFFFAOYSA-N
XLogP5.97
TPSA100.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.74
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium
CID 142375428
N-[4-(aminomethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 22693574
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
4-N-[2-[ethyl(propyl)amino]ethyl]benzene-1,2,4-triamine
CID 114133127
5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol
CID 158894185
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111855
2-N,4-N-bis(4-aminophenyl)benzene-1,2,4,5-tetramine
CID 135123549
5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
CID 54295134
N-[2-(2-aminophenyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 12714490
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 107913689
N',N'-diethyl-N-(4-piperidin-1-ylphenyl)ethane-1,2-diamine
CID 63179252

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol?
The IUPAC name of 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol (CID 91460158) is 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol.
What is the SMILES notation for 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol?
The canonical SMILES for 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol is CCN(CC)CCNc1ccc(Nc2cc(Nc3ccc(NCCN(CC)CC)cc3)c(O)cc2N)cc1.
What is the InChIKey of 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol?
The InChIKey is PKCIQEKZCGDETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O/c1-5-36(6-2)19-17-32-23-9-13-25(14-10-23)34-28-22-29(30(38)21-27(28)31)35-26-15-11-24(12-16-26)33-18-20-37(7-3)8-4/h9-16,21-22,32-35,38H,5-8,17-20,31H2,1-4H3.
What are the key properties of 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol?
5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol has a molecular weight of 519.74 g/mol, XLogP of 5.97, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-bis[4-[2-(diethylamino)ethylamino]anilino]phenol is sourced from PubChem (CID 91460158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).