2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride

C20H34Cl4N4O2 — CID 70637275

IUPAC2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Nc1ccc(N(CCO)CCCCN(CCO)c2ccc(N)cc2)cc1
InChIInChI=1S/C20H30N4O2.4ClH/c21-17-3-7-19(8-4-17)23(13-15-25)11-1-2-12-24(14-16-26)20-9-5-18(22)6-10-20;;;;/h3-10,25-26H,1-2,11-16,21-22H2;4*1H
InChIKeyKGABJEWLWQCPLX-UHFFFAOYSA-N
MW504.33 g/mol
LogP3.62
Rot. Bonds11

About 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride

2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride (PubChem CID 70637275) has the molecular formula C20H34Cl4N4O2 and a molecular weight of 504.33 g/mol. Its IUPAC name is 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride.

Molecular Properties

Compound Name2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride
PubChem CID70637275
Molecular FormulaC20H34Cl4N4O2
Molecular Weight504.33 g/mol
Exact Mass502.14
IUPAC Name2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Nc1ccc(N(CCO)CCCCN(CCO)c2ccc(N)cc2)cc1
InChIInChI=1S/C20H30N4O2.4ClH/c21-17-3-7-19(8-4-17)23(13-15-25)11-1-2-12-24(14-16-26)20-9-5-18(22)6-10-20;;;;/h3-10,25-26H,1-2,11-16,21-22H2;4*1H
InChIKeyKGABJEWLWQCPLX-UHFFFAOYSA-N
XLogP3.62
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-amino-N-(2-hydroxyethyl)anilino]ethanol
CID 67612353
2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride
CID 70549305
2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
2-[4-amino-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478278
3-[4-[bis(3-hydroxypropyl)amino]-N-(3-hydroxypropyl)anilino]propan-1-ol
CID 67533016
2-(4-amino-N-ethylanilino)ethanol;methanesulfonamide;dihydrochloride
CID 70452511
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
4-N,4-N-bis(2-aminoethyl)benzene-1,4-diamine
CID 143552121
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
2-[4-amino-3-(2,5-diaminophenyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 18371790
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride?
The IUPAC name of 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride (CID 70637275) is 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride.
What is the SMILES notation for 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride?
The canonical SMILES for 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride is Cl.Cl.Cl.Cl.Nc1ccc(N(CCO)CCCCN(CCO)c2ccc(N)cc2)cc1.
What is the InChIKey of 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride?
The InChIKey is KGABJEWLWQCPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.4ClH/c21-17-3-7-19(8-4-17)23(13-15-25)11-1-2-12-24(14-16-26)20-9-5-18(22)6-10-20;;;;/h3-10,25-26H,1-2,11-16,21-22H2;4*1H.
What are the key properties of 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride?
2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride has a molecular weight of 504.33 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride is sourced from PubChem (CID 70637275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).